Category: 948552-36-1

Product Details of 948552-36-1. The mechanism of aromatic electrophilic substitution of aromatic heterocycles is consistent with that of benzene. Compound: 1H-Pyrazole-5-carbaldehyde, is researched, Molecular C4H4N2O, CAS is 948552-36-1, about Cytotoxic activity of new cerium (III) complexes of bis-coumarins. Author is Kostova, Irena; Manolov, Ilia; Momekov, Georgi; Tzanova, Tzvetomira; Konstantinov, Spiro; Karaivanova, Margarita.

Complexes of Ce (III) with bis-coumarins, 3,3′-benzylidene-bis(4-hydroxy-2H-1-benzopyran-2-one) and bis(4-hydroxy-2-oxo-2H-chromen-3-yl)-(1H-pyrazol-3-yl)methane, were synthesized by reaction of Ce(III) salt and the ligands, in amounts equal to metal/ligand molar ratio of 1:2. The complexes were prepared by adding an aqueous solution of Ce (III) salt to an aqueous solution of the ligand subsequently raising the pH of the mixture gradually to ∼5.0 by adding dilute solution of NaOH. The Ce (III) complexes with bis-coumarins were characterized by different physicochem. methods-elemental anal., IR-, 1H- and 13C-NMR-spectroscopies and mass-spectral data. The spectral data of Ce (III) complexes were interpreted from comparison with the spectra of the free ligands. This anal. showed that in the Ce (III) complexes the ligands coordinated to the metal ion through both deprotonated hydroxyl groups. From the ν(C=O) red shift observed, participation of the carbonyl groups in the coordination to the metal ion was also suggested. Cytotoxic screening by MTT assay was carried out. The authors performed comparative evaluation of the cytotoxic effects of the two newly synthesized Ce complexes against the acute myeloid leukemia derived HL-60 and the chronic myeloid leukemia (CML)-derived BV-173. The cytotoxic effects of Ce (III) complex with 3,3′-benzylidene-bis(4-hydroxy-2H-1-benzopyran-2-one) were evaluated on the CML-derived K-562 and LAMA-84 cells, characterized by relative low responsiveness to chemotherapy. The DNA isolated from the cytosolic fraction of BV-173 cells after 24 h treatment with the same complex (at 100 and 200 μM) demonstrated a laddering phenomenon that is indicative for apoptotic cell death.

This compound(1H-Pyrazole-5-carbaldehyde)Product Details of 948552-36-1 was discussed at the molecular level, the effects of temperature and reaction time on the properties of the compound were discussed, and the optimum reaction conditions were selected.

Reference:
Pyridine – Wikipedia,
Pyridine | C5H5N – PubChem

Product Details of 948552-36-1. The mechanism of aromatic electrophilic substitution of aromatic heterocycles is consistent with that of benzene. Compound: 1H-Pyrazole-5-carbaldehyde, is researched, Molecular C4H4N2O, CAS is 948552-36-1, about Synthesis of pyrrolo[1,2-c]imidazol-5-one, pyrrolo[1,2-a]imidazol-5-one, and pyrrolo[1,2-b]pyrazol-6-one (three isomeric azapyrrolizinones) by pyrolysis of Meldrum’s acid derivatives. Author is McNab, Hamish.

Reaction of Meldrum’s acid with 4- or 2-imidazolecarboxaldehyde or 3-pyrazolecarboxaldehyde gave condensation products, which were pyrolyzed in the gas phase to give the title aza analogs I-III, resp., of 3-pyrrolizinone, as air-sensitive yellow solids.

This compound(1H-Pyrazole-5-carbaldehyde)Product Details of 948552-36-1 was discussed at the molecular level, the effects of temperature and reaction time on the properties of the compound were discussed, and the optimum reaction conditions were selected.

Reference:
Pyridine – Wikipedia,
Pyridine | C5H5N – PubChem

Most of the compounds have physiologically active properties, and their biological properties are often attributed to the heteroatoms contained in their molecules, and most of these heteroatoms also appear in cyclic structures. A Journal, Article, Dalton Transactions called Energetic C-trinitromethyl-substituted pyrazoles: synthesis and characterization, Author is Zhang, Yiying; Li, Yanan; Hu, Jianjian; Ge, Zhongxue; Sun, Chenghui; Pang, Siping, which mentions a compound: 948552-36-1, SMILESS is O=CC1=CC=NN1, Molecular C4H4N2O, Quality Control of 1H-Pyrazole-5-carbaldehyde.

A new family of C-trinitromethyl-substituted pyrazoles was designed and obtained in good yields by the reaction of N2O4 with the pyrazolecarbaldehyde oxime followed by further N-nitration and C-nitration. All of the new compounds were fully characterized by IR and NMR spectroscopy, elemental anal. and differential scanning calorimetry (DSC). Compounds 2 and 3 were further confirmed by X-ray crystallog. These pyrazole derivatives have good densities, pos. enthalpies of formation and acceptable sensitivity values. Theor. calculations carried out using Gaussian 03 and EXPLO5 program demonstrate good to excellent detonation velocities and pressures in the range of ADN and HMX. Compound 3 exhibiting a pos. oxygen balance, high specific impulse and moderate thermal stability is a promising high energy d. oxidizer.

This compound(1H-Pyrazole-5-carbaldehyde)Quality Control of 1H-Pyrazole-5-carbaldehyde was discussed at the molecular level, the effects of temperature and reaction time on the properties of the compound were discussed, and the optimum reaction conditions were selected.

Reference:
Pyridine – Wikipedia,
Pyridine | C5H5N – PubChem

The chemical properties of alicyclic heterocycles are similar to those of the corresponding chain compounds. Compound: 1H-Pyrazole-5-carbaldehyde, is researched, Molecular C4H4N2O, CAS is 948552-36-1, about Proton NMR spectroscopy and magnetic properties of a solution-stable dicopper(II) complex bearing a single μ-hydroxo bridge, the main research direction is crystal structure copper dinuclear macrocycle hydroxo bridge; copper dinuclear macrocycle hydroxo bridge preparation structure NMR; proton NMR copper dinuclear macrocycle hydroxo bridge antiferromagnetic coupling; magnetic property copper dinuclear macrocycle hydroxo bridge; catechol oxidase model dicopper macrocycle hydroxo bridge.Synthetic Route of C4H4N2O.

The reaction of Cu(ClO4)2 with the macrocyclic ligand I ([22]py4pz) in the presence of base gives dinuclear [Cu2([22]py4pz)(μ-OH)](ClO4)3·H2O, in which two Cu ions are bridged by a single μ-hydroxo bridge. Each Cu ion is further surrounded by four N atoms of the ligand. The μ-hydroxo bridge mediates a strong antiferromagnetic coupling (2J = -691(35) cm-1) between the metal centers, leading to relatively sharp and well-resolved resonances in the 1H NMR spectrum of the complex in solution The authors herein report the crystal structure, the magnetic properties, and the full assignment of the hyperfine-shifted resonances in the NMR spectrum of the complex, deuterated and methylpyridine ligand derivatives, as well as the determination of the exchange coupling constant in solution through temperature-dependent NMR studies.

This compound(1H-Pyrazole-5-carbaldehyde)Synthetic Route of C4H4N2O was discussed at the molecular level, the effects of temperature and reaction time on the properties of the compound were discussed, and the optimum reaction conditions were selected.

Reference:
Pyridine – Wikipedia,
Pyridine | C5H5N – PubChem

The reaction of an aromatic heterocycle with a proton is called a protonation. One of articles about this theory is 《Synthesis of several pyrazole and 1,2,3-triazole derivatives of ethylamine and alanine》. Authors are Huttel, Rudolf; Schneiderhan, Trudl; Hertwig, Hermann; Leuchs, Annemarie; Reincke, Vivian; Miller, Johannes.The article about the compound:1H-Pyrazole-5-carbaldehydecas:948552-36-1,SMILESS:O=CC1=CC=NN1).SDS of cas: 948552-36-1. Through the article, more information about this compound (cas:948552-36-1) is conveyed.

A mixture of 2 g. 4-formyl-1-phenyl-1,2,3-triazole (I), 2.5 g. hippuric acid (II), 1 g. NaOAc and 4 g. Ac2O was heated on the steam bath 40 min., the cooled mixture filtered and the precipitate triturated with 200 ml. H2O. Recrystallization from EtOAc yielded 2.8 g. 2-phenyl-4-(1-phenyl-1,2,3-triazol-4-yl)methyleneoxazolin-5-one (III), m. 190°. III (3 g.) was refluxed 3 hrs. with 2 g. red P, 15 ml. Ac2O, and 15 ml. HI, P filtered off and the concentrated filtrate extracted with ether to remove C6H5CO2H, the filtrate was then neutralized with NH3 and 64% crude 2-(1-phenyl-1,2,3-triazol-4-yl)alanine, m. 277°, was collected and purified by dissolving in aqueous NH3, removing the excess base and neutralizing with hot HCl. Similarly, condensation of 10 g. crude 3-formylpyrazole, m. 121-4°, with II yielded 15.3 g. 2-phenyl-4-(1-acetyl-3-pyrazolyl)methyleneoxazolin-5-one (IV), m. 177-8° (from EtOH). IV (15 g.) with HI yielded 4.2 g. 2-(3-pyrazolyl)alanine, m. 235°. 2-(3-methyl-5-pyrazolyl)alanine, m. 275-6°, was obtained by condensing 3-methyl-5-formylpyrazole with II and treating the azlactone, m. 160-2°, with HI. 1-Methyl-4-formyl-1,2,3-triazole and II yielded an azlactone, m. 215° (from CHCl3 or EtOAc), converted with HI to (1-methyl-1,2,3-triazol-4-yl)alanine, m. 288-90°. III, with hot dilute aqueous NaOH yielded 70% α-benzoylamino-β-(1-phenyl-1,2,3-triazol-4-yl)acrylic acid (V), m. 202-4°. Catalytic hydrogenation of V with PtO2 gave the corresponding propionic acid, m. 192.5° (decomposition). β-(1-phenyl-1,2,3-triazol-4-yl)-ethylamine oxalate, m. 197°, and the HCl salt, m. 197-8°, were prepared by the condensation of I with MeNO2 in the presence of HOAc and C5H10N, hydrogenation with Pd-C of the resulting nitroethylene derivative, m. 198-7°, to the oxime, m. 143°, followed by hydrogenation of PtO2 in the presence of (CO2H)2. A bis(piperidine) adduct of I, m. 131-2°, was obtained in 85% yield on storing I with piperidine in EtOH at room temperature for 1 day, evaporating the solvent and recrystallizing from petr. ether. I plus NH4Ac and HOAc yielded a compound (VI), m. 140° (from EtOAc) for which the structure RCH(OH)N:CHR (R = 1-phenyl-1,2,3-triazol-4-yl) was suggested. Addition of MeNO2 to VI yielded RCH(CH2NO2)N: CR (R as above), m. 170°. Using the rhodanine method of Sheehan and Robinson (C.A. 43, 6620c) β-(3-methyl-5-pyrazolyl)ethylamine and its oxalate, m. 168°, were prepared through the following intermediates: 5-(3-methyl-5-pyrazolyl)methylenerhodanine, m. approx. 318° (decomposition); 3-methyl-5-pyrazolylpyruvic acid, m. 178° (oxime, m. 196.5°); (N-acetyl-3-methyl-5-pyrazolyl)acetonitrile, m. 68°. Similarly, β-(1-methyl-1,2,3-triazol-4-yl)ethylamine and its oxalate, m. 156.5°, were prepared through the following intermediates: 5-(1-methyl-1,2,3-triazol-4-yl)methylenerhodanine, m. 315° (decomposition); (1-methyl-1,2,3-triazol-4-yl)pyruvic acid oxime, m. 155° (decomposition); (1-methyl-1,2,3-triazol-1-yl)acetonitrile, m. 73-73.5°; N-acetyl-2-(1-methyl-1,2,3-triazol-4-yl)ethylamine, m. 102-3°.

Different reactions of this compound(1H-Pyrazole-5-carbaldehyde)SDS of cas: 948552-36-1 require different conditions, so the reaction conditions are very important.

Reference:
Pyridine – Wikipedia,
Pyridine | C5H5N – PubChem

Reference of 1H-Pyrazole-5-carbaldehyde. Aromatic heterocyclic compounds can also be classified according to the number of heteroatoms contained in the heterocycle: single heteroatom, two heteroatoms, three heteroatoms and four heteroatoms. Compound: 1H-Pyrazole-5-carbaldehyde, is researched, Molecular C4H4N2O, CAS is 948552-36-1, about Synthesis of furan derivatives. LXXXVIII. Reactivity of tosylmethyl isocyanide towards azole carboxaldehydes. Author is Saikachi, Haruo; Kitagawa, Tokujiro; Sasaki, Hideaki; Van Leusen, Albert M..

Tosylmethyl isocyanide (I) reacted with azolecarbaldehydes, i.e., indole-2-carbaldehyde, pyrazole-3(5)-carbaldehyde, 3(5)-methylpyrazole-5(3)-carbaldehyde, 3(5)-(2-furyl)pyrazole-5(3)-carbaldehyde, 1,2,4-triazole-3(5)-carbaldehyde, and tetrazole-5-carbaldehyde, in the presence of an equimolar amount of K2CO3 in refluxing MeOH to yield 5-substituted oxazoles. Reaction of I with imidazole-2-carbaldehyde gave II (R = H, CHO) and imidazopyrimidine III, depending on the reaction conditions.

Different reactions of this compound(1H-Pyrazole-5-carbaldehyde)Reference of 1H-Pyrazole-5-carbaldehyde require different conditions, so the reaction conditions are very important.

Reference:
Pyridine – Wikipedia,
Pyridine | C5H5N – PubChem

Name: 1H-Pyrazole-5-carbaldehyde. The mechanism of aromatic electrophilic substitution of aromatic heterocycles is consistent with that of benzene. Compound: 1H-Pyrazole-5-carbaldehyde, is researched, Molecular C4H4N2O, CAS is 948552-36-1, about Theoretical studies on tautomerism and IR spectra of pyrazole derivatives. Author is Jaronczyk, Malgorzata; Dobrowolski, Jan Cz.; Mazurek, Aleksander P..

Stability of two pyrazole tautomers monosubstituted at C5 position by various substituents was investigated at the MP2/6-311++G level. For each substituent studied, the energy difference between the two tautomers, expressed in terms of ΔE and ΔG, was calculated The F and OH substituents, the strongest electron donating groups, stabilize significantly the N2-H tautomer, whereas the CFO, COOH, and BH2, the strongest electron withdrawing groups, favor definitely the N1-H tautomer. As for monosubstituted imidazoles, only the most strongly acting substituents affect significantly the highest occupied π and σ orbitals. The other substituents introduce no noteworthy changes to the electronic structure. The calculated IR spectra form a basis for differentiation the two tautomers in their mixture

Different reactions of this compound(1H-Pyrazole-5-carbaldehyde)Name: 1H-Pyrazole-5-carbaldehyde require different conditions, so the reaction conditions are very important.

Reference:
Pyridine – Wikipedia,
Pyridine | C5H5N – PubChem

So far, in addition to halogen atoms, other non-metallic atoms can become part of the aromatic heterocycle, and the target ring system is still aromatic.Schuitema, Anna M.; Aubel, Peter G.; Koval, Iryna A.; Engelen, Mireille; Driessen, Willem L.; Reedijk, Jan; Lutz, Martin; Spek, Anthony L. researched the compound: 1H-Pyrazole-5-carbaldehyde( cas:948552-36-1 ).Recommanded Product: 948552-36-1.They published the article 《Dinuclear copper(II) complexes of four new pyrazole-containing macrocyclic ligands are active catalysts in the oxidative coupling of 2,6-dimethylphenol》 about this compound( cas:948552-36-1 ) in Inorganica Chimica Acta. Keywords: crystal structure copper dinuclear complex pyrazole macrocycle; pyrazole macrocycle preparation complexation copper polymerization catalyst; polymerization methylphenol copper pyrazole macrocycle complex catalyst; copper pyrazole macrocycle dinuclear complex preparation structure polymerization catalyst. We’ll tell you more about this compound (cas:948552-36-1).

Four new macrocyclic ligands of varying ring size, I (R = n-Pr, 2-pyridylmethyl) and II (n = 6, 8) ([22]py4pz, [22]pr4pz, [18]py2pz and [20]py2pz, resp.) containing four or two endocyclic pyrazole groups, form dinuclear Cu compounds The single crystal x-ray structures of [Cu(pr2pz)(ClO4)2] (A), [Cu2([22]pr4pz)Cl4](MeOH) (B), [Cu4([18]py2pz)2(μ-Cl)4Cl2]Cl2 (C) and [Cu2([18]py2pz)(MeCN)4(ClO4)2](ClO4)2(MeCN)1.6 (D), show the pyrazole groups and the amine nitrogens all to be involved in the coordination of the Cu(II) ions. In the mononuclear compound A the Cu ion is in a distorted octahedral geometry, with the equatorial plane formed by four N donor atoms from the ligand and the axial positions occupied by two O atoms from monocoordinated perchlorate anions. In compound B each Cu ion is in a distorted square pyramidal environment, with the three ligand nitrogens and a chloride atom in the equatorial plane and another chloride atom in the axial position. The cation of compound C contains four Cu centers. Two bridging Cl atoms connect the two central Cu atoms to form a centrosym. four membered ring. Two macrocyclic units are present in the cation, each containing two Cu atoms bridged by a chloride atom. One Cu is 5-fold coordinated and the second Cu is distorted octahedral. In compound D both Cu(II) ions are in a distorted octahedral N5O environment, with the equatorial plane formed by the three ligand N’s and a N from an MeCN mol. A second MeCN mol. and a monocoordinated perchlorate anion are weakly bound in the axial positions. The Cu nitrate compounds of these new ligands are to some degree active catalysts in the polymerization (oxidative coupling) of 2,6-dimethylphenol with mol. dioxygen to poly(2,6-dimethyl-1,4-phenylene ether).

Different reactions of this compound(1H-Pyrazole-5-carbaldehyde)Recommanded Product: 948552-36-1 require different conditions, so the reaction conditions are very important.

Reference:
Pyridine – Wikipedia,
Pyridine | C5H5N – PubChem

Wijnberger, C.; Habraken, Clarisse L. published an article about the compound: 1H-Pyrazole-5-carbaldehyde( cas:948552-36-1,SMILESS:O=CC1=CC=NN1 ).Electric Literature of C4H4N2O. Aromatic heterocyclic compounds can be classified according to the number of heteroatoms or the size of the ring. The authors also want to convey more information about this compound (cas:948552-36-1) through the article.

Uv and 1H N.M.R. spectral data and C : O frequencies of some methylpyrazoles containing in the 3-, 4- or 5-position, a formyl-, acetyl- or ethoxycarbonyl group are reported. These data confirm earlier conclusions that, in particular, the 4-pyrazolyl group acts as an electron releasing group. The syntheses of a number of formyl-, acetyl- and ethoxycarbonyl pyrazoles are described. In addition, some 4-dicyanovinyl- and 4-tricvanovinylpyrazoles were investigated.

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Reference:
Pyridine – Wikipedia,
Pyridine | C5H5N – PubChem

Electric Literature of C4H4N2O. The protonation of heteroatoms in aromatic heterocycles can be divided into two categories: lone pairs of electrons are in the aromatic ring conjugated system; and lone pairs of electrons do not participate. Compound: 1H-Pyrazole-5-carbaldehyde, is researched, Molecular C4H4N2O, CAS is 948552-36-1, about The theoretical determination of heats of formation, proton affinities and gas basicities of N and C-substituted pyrazoles: analysis of the substituent effects on the gas-phase basicity. Author is El Hammadi, A.; El Mouhtadi, M..

The MP2(FC)/6-31G* energies calculation, with complete optimization geometries at RHF/6-31G* level, was carried out on the neutral and protonated forms of C and N-mono-substituted pyrazoles (28 R-C(n)Pz and 12 R’-NPz with n = 3, 4 and 5; R = R’=H, Me, CHO, CN, NH2, NO, NO2, OH, F and Cl, and R’=Et, Pr and Ph) and some related compounds (Pyridine, 2-methylpyridine, 3-methylpyridine, Pyrrole and N-methylpyrrole). The heats of formation (using isodesmic reaction), the proton affinities (PA) and the gas basicities (GB) were determined for pyrazole derivatives The results are consistent with the exptl. evidence and provide a better understanding of the structures and energies for mono-substituted pyrazoles. Also, the RHF/6-31G* geometrical parameters are compared with those obtained by AM1 method, the agreement is satisfying. Linear relations are found between AM1 and MP2(FC)/6-31G*//6-31G* for heats of formation and for PAs of R-C(n)Pz and R’-NPz. Many pyrazole derivatives fit correlation well. Also, the structures and heats of formation for sizeable N-mono-substituted pyrazoles (17 compounds), which are interesting in chem. area, was also optimized by AM1, their PAs are scaled with a reasonable precision. Substituent electronic effects (SE) was analyzed in terms of polarizability, field, and resonance contributions using the Taft-Topsom model. The SE on N atom N(1) differs notably from those on C atoms C(3), C(4) and C(5). The origin of this difference was discussed yet.

The article 《The theoretical determination of heats of formation, proton affinities and gas basicities of N and C-substituted pyrazoles: analysis of the substituent effects on the gas-phase basicity》 also mentions many details about this compound(948552-36-1)Electric Literature of C4H4N2O, you can pay attention to it, because details determine success or failure

Reference:
Pyridine – Wikipedia,
Pyridine | C5H5N – PubChem