Category: 948552-36-1

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, European Journal of Inorganic Chemistry called Non-Macrocyclic Schiff Base Complexes of Iron(II) as ParaCEST Agents for MRI, Author is Scepaniak, Jeremiah J.; Kang, Eun Byoung; John, Michael; Kaminsky, Werner; Dechert, Sebastian; Meyer, Franc, which mentions a compound: 948552-36-1, SMILESS is O=CC1=CC=NN1, Molecular C4H4N2O, Application In Synthesis of 1H-Pyrazole-5-carbaldehyde.

Nearly two decades of research efforts were devoted to paramagnetic chem. exchange saturation transfer (paraCEST) to produce image contrast in magnetic resonance imaging. Less than twenty Fe-based paraCEST agents are reported so far, the majority of which are ligated by macrocyclic chelates. In the work presented here three isostructural tripodal ligands sharing a common tris-(aza-butenyl)amine foundation are explored to further diversify Fe-based paraCEST agents. One of the complexes provides contrast with a CEST effect of 33% for a 10 mΜ sample, a paramagnetic shift (Δω) of 85 ppm from bulk H2O, and exhibits some stability to biol. relevant ions.

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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 Potent SARS-CoV-2 mRNA Cap Methyltransferase Inhibitors by Bioisosteric Replacement of Methionine in SAM Cosubstrate, the main research direction is COVID19 coronavirus mRNA cap methyltransferase inhibitor adenosylmethionine analog.Computed Properties of C4H4N2O.

Viral mRNA cap methyltransferases (MTases) are emerging targets for the development of broad-spectrum antiviral agents. In this work, we designed potential SARS-CoV-2 MTase Nsp14 and Nsp16 inhibitors by using bioisosteric substitution of the sulfonium and amino acid substructures of the cosubstrate S-adenosylmethionine (SAM), which serves as the Me donor in the enzymic reaction. The synthetically accessible target structures were prioritized using mol. docking. Testing of the inhibitory activity of the synthesized compounds showed nanomolar to submicromolar IC50 values for 5 compounds To evaluate selectivity, enzymic inhibition of the human glycine N-methyltransferase involved in cellular SAM/SAH ratio regulation was also determined, which indicated that the discovered compounds are nonselective inhibitors of the studied MTases with slight selectivity for Nsp16. No cytotoxic effects were observed; however, this is most likely a result of the poor cell permeability of all evaluated compounds

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Hardie, Michaele J.; Kilner, Colin A.; Halcrow, Malcolm A. published an article about the compound: 1H-Pyrazole-5-carbaldehyde( cas:948552-36-1,SMILESS:O=CC1=CC=NN1 ).Related Products of 948552-36-1. 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.

Crystals of the title complex are monoclinic, space group P21/n, with a 9.4086(1), b 22.5317(4), c 12.7279(2) Å, β 101.9858(6)°; Z = 4, dc = 1.644; R = 0.037, Rw(F2) = 0.099 for 6004 reflections. The complex cation adopts a capped trigonal antiprismatic stereochem., with a long Fe-amine interaction [2.7468(16) Å]. The Fe center in the asym. unit is fully high-spin at 100 K. H bonding assembles dimeric units, which are then linked by further H bonding into chains running parallel to the crystallog. a axis.

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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 Ferromagnetic Superexchange Coupling through a Diamagnetic Iron(II) Ion in a Mixed-Valent Iron(III, II, III) meso-Helicate, the main research direction is iron nickel pyrazolylnitrone trinuclear complex structure magnetism; ferromagetic superexchange mixed valent iron pyrazolylnitrone trinuclear complex; crystal structure iron nickel pyrazolylnitrone trinuclear complex.Quality Control of 1H-Pyrazole-5-carbaldehyde.

Meso-Helicates [Ni3(pzNTR)6]·4CH3CN and [Fe3(pzNTR)6](ClO4)2·CH3OH were prepared (HpzNTR = N-tert-butyl-α-3-pyrazolylnitrone). The former showed antiferromagnetic coupling between neighboring ions with J/kB = -28.2(2) K, which can be reasonably interpreted in terms of the superexchange mechanism. However, the latter exhibited ferromagnetic coupling with J/kB = +0.292(8) K between the two terminal S = 5/2 Fe3+ ions through the intervening diamagnetic Fe2+ ion. The admixture of low-lying excited states with the ground state stabilizes the ferromagnetically coupled state, like the Prussian blue magnet.

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In organic chemistry, atoms other than carbon and hydrogen are generally referred to as heteroatoms. The most common heteroatoms are nitrogen, oxygen and sulfur. Now I present to you an article called Ligand Conformation Enforces Trigonal Bipyramidal Coordination Geometry in a New Dinuclear Bis(pyrazolato)-Bridged Copper(II) Complex: Synthesis, Crystal Structure, and Properties of [Cu(Npy2pz)]2(ClO4)2·2CH3CN, published in 2005-10-31, which mentions a compound: 948552-36-1, mainly applied to copper pyridinylmethylpyrazolylmethylamine preparation structure antiferromagnetism; crystal structure copper pyridinylmethylpyrazolylmethylamine dinuclear; pyridinylmethylpyrazolylmethylamine conformation effect copper coordination geometry, SDS of cas: 948552-36-1.

The reaction of Cu(ClO4)2·6H2O with the new tripodal ligand HNpy2pz (N-bis[(pyridin-2-yl)methyl][(1H-pyrazol-3-yl)methyl]amine) in the presence of 1 equiv of NEt3 gave a doubly pyrazolato-bridged dicopper(II) complex, [Cu(Npy2pz)]2(ClO4)2·2MeCN (1). The crystal structure of 1 was determined by x-ray crystallog. and was found to consist of two nearly identical discrete dinuclear mols. with bis(pyrazolato) bridges. The Cu(II) ion has a trigonal bipyramid geometry achieved by the coordination of an aliphatic N, two pyridine moieties, and two pyrazolato nitrogens. Variable temperature-dependent magnetic data show that antiferromagnetic interactions operate in 1 as a result of the binding angle of the pyrazolato bridge. In solution, the stability of the dinuclear cation, [Cu(py2pz)]22+, is highly dependent on the concentration, as indicated by ESI-MS, ligand field, cyclic voltammetry, EPR, and 1H NMR studies.

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Recommanded Product: 948552-36-1. 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 and biological screening of chloropyrazine conjugated benzothiazepine derivatives as potential antimicrobial, antitubercular and cytotoxic agents. Author is Shaik, Afzal B.; Bhandare, Richie R.; Nissankararao, Srinath; Lokesh, Bontha Venkata Subrahmanya; Shahanaaz, Shaik; Mukhlesur Rahman, M..

A series of chloropyrazine conjugated benzothiazepines I [Ar = Ph, 2-pyridyl, 3,4,5-tri-MeOC6H2, etc.] had been synthesized with 58%-95% yields. The compounds I were characterized by using different spectroscopic techniques including FT-IR, 1H NMR, 13C NMR spectroscopy and mass spectrometry. The synthesized compounds I and their precursor chalcones II were evaluated for antitubercular and cytotoxic activities. Addnl., compounds I were also tested for antimicrobial activity. Among the chalcone series II, compounds II [Ar = 3,4,5-tri-MeOC6H2, 2,4-di-ClC6H3] showed significant antitubercular activities (MICs 25.51 and 23.89μM, resp.), whereas among benzothiazepines, compounds I [Ar = 3,4,5-tri-MeOC6H2, 2,4-di-ClC6H3] displayed significant antimicrobial (MICs 38.02μM, 19.01μM) and antitubercular (MIC 18.10μ) activities. Compounds II [Ar = 3,4,5-tri-MeOC6H2, 2,4-di-ClC6H3] displayed cytotoxic activities with IC50 of 46.03 ± 1 and 35.10 ± 2μM resp. All the compounds I, II were evaluated for cytotoxic activity on normal human liver cell lines (L02) and found to be relatively less selective toward this cell line. The most active compounds I [Ar = 3,4,5-tri-MeOC6H2, 2,4-di-ClC6H3], II [Ar = 3,4,5-tri-MeOC6H2, 2,4-di-ClC6H3] identified through this study could be considered as potential leads for the development of drugs with possible antimicrobial, antitubercular and cytotoxic activities.

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Name: 1H-Pyrazole-5-carbaldehyde. The fused heterocycle is formed by combining a benzene ring with a single heterocycle, or two or more single heterocycles. Compound: 1H-Pyrazole-5-carbaldehyde, is researched, Molecular C4H4N2O, CAS is 948552-36-1, about Supramolecular triangular and linear arrays of metal-radical solids using pyrazolato-silver(I) motifs. Author is Yamada, Susumu; Ishida, Takayuki; Nogami, Takashi.

New chelating radical ligands pzNNH, pzINH, and pzbisINH (3-pyrazolylnitronyl nitroxide, 3-pyrazolylimino nitroxide, and pyrazole-3,5-diylbis(imino nitroxide), resp.) were prepared Complexation of these ligands with Ag+ gave [Ag(pzNN)]n, [Ag(pzIN)]6, and [Ag(pzbisIN)]n containing the corresponding anionic forms of the ligands. From the x-ray crystal structure anal., [Ag(pzIN)]6 was characterized as a dimer of almost planar triangular moieties where the pyrazolate worked as a bridge, and metal-metal bonds brought about dimerization of triangles. [Ag(pzbisIN)]n was characterized as a uniform zigzag chain consisting of pyrazolate bridges and Ag ions with a cis-Npz-Ag-Npz coordination structure. Antiferromagnetic interactions observed could be analyzed based on the structures determined for both compounds Ferromagnetic coupling was observed in [Ag(pzNN)]n, and a polymeric structure was assumed although the crystal structure could not be determined Novel supramol. architectures using pyrazolate-substituted imino nitroxides were developed, using the unique coordinative versatility of the pyrazolate derivatives

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Safety of 1H-Pyrazole-5-carbaldehyde. 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 Theoretical studies on proton transfer reaction of 3(5)-substituted pyrazoles. Author is Najafi Chermahini, Alireza; Teimouri, Abbas.

The inter and intra mol. proton transfer reactions of a series of pyrazole derivatives have been studied by using d. functional theory (DFT) and MP2 methods implementing 6-311++G(d,p) at. basis set. The substituents have been selected to cover a wide range of electronic effects. Proton transfer process was studied for mechanisms including single proton transfer, double proton transfer and proton transfer assisted by a water or ammonia mol. The results showed single proton transfer reactions for interconversion pyrazole derivatives need highest activation energies in the range of 45.7 – 51.59 and 49.4 – 53.96 kcal/mol at B3LYP and MP2 levels, resp. It was found that for the 3-substituted pyrazoles, electron withdrawing groups form stronger dimers but in the 5-substituted tautomers electron donating groups form stronger hydrogen bond. The double proton transfer reactions between dimers were studied and transition states calculated The ranges of activation energies were found to be 17.51 – 19.36 and 17.02 – 17.80 kcal/mol for the C→E and D→D reactions resp. In addition, the activation energies for the proton transfer reaction assisted by water or ammonia mols. were found to be in the range of 26.62-31.78 and 17.25 – 22.46 kcal/mol, resp., calculated at MP2/6-311++G(d,p) level of theory.

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Computed Properties of C4H4N2O. Aromatic compounds can be divided into two categories: single heterocycles and fused heterocycles. Compound: 1H-Pyrazole-5-carbaldehyde, is researched, Molecular C4H4N2O, CAS is 948552-36-1, about Pyrazole, Imidazole, and Isoindolone Dipyrrinone Analogues: pH-Dependent Fluorophores That Red-Shift Emission Frequencies in a Basic Solution. Author is Benson, Nicole; Suleiman, Olabisi; Odoh, Samuel O.; Woydziak, Zachary R..

Dipyrrinones are nonfluorescent yellow-pigmented constituents of bilirubin that undergo Z to E isomerization when excited with UV/blue light. Mech. restriction of the E/Z isomerization process results in highly fluorescent compounds such as N,N-methylene-bridged dipyrrinones and xanthoglows. This manuscript describes the first examples of dipyrrinone analogs, which exhibit fluorescence without covalently linking the pyrrole-pyrrolidine nitrogen atoms. Instead these analogs restrict E/Z isomerization through intramol. hydrogen bonding, resulting in mild to moderately fluorescent compounds (ΦF = 0.01-0.30). Further, in basic solutions (pH > 12), the dipyrrinone analogs readily deprotonate and absorption/emission profiles of the fluorophores red-shifts by 10-49 nm. Directly from com. materials, 10 analogs were prepared in 41-96% yields in one step. To estimate the capacity of which intramol. hydrogen bonding has upon restricting the E/Z isomerization process, conformational energies of all analogs, in both the protonated and deprotonated species, were explored by using quantum-mech. d. functional theory (DFT) and time-dependent DFT calculations The computed strengths of the intramol. hydrogen bonds are related to the barriers of rotation about the 5-6 bond and both correlate with the exptl. measured fluorescence quantum yields.

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In general, if the atoms that make up the ring contain heteroatoms, such rings become heterocycles, and organic compounds containing heterocycles are called heterocyclic compounds. An article called A novel crystal structure of {tris[4-(1H-pyrazol-3-yl-κN2)-3-azabut-3-enyl]amine-κN}iron(II) bis(tetrafluoridoborate) methanol monosolvate featuring a low-spin configuration, published in 2015-12-01, which mentions a compound: 948552-36-1, Name is 1H-Pyrazole-5-carbaldehyde, Molecular C4H4N2O, Electric Literature of C4H4N2O.

Mononuclear complexes are good model systems for evaluating the effects of different ligand systems on the magnetic properties of iron(II) centers. A novel crystal structure of the title compound, [Fe(C18H24N10)](BF4)2·CH3OH, with one mol. of methanol per formula unit exhibits a strictly sixfold coordination sphere associated with a low-spin configuration at the metal center. The incorporated methanol solvent mol. promotes extended hydrogen-bonding networks between the tetrafluoridoborate anions and the cationic units. A less constrained crystal structure regarding close contacts between the tetrafluoridoborate anions and the cationic units allows a spin transition which is inhibited in the previously published hydrate of the title compound

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