Titi, Abderrahim; Messali, Mouslim; Alqurashy, Bakhet A.; Touzani, Rachid; Shiga, Takuya; Oshio, Hiroki; Fettouhi, Mohammed; Rajabi, Mehdi; Almalki, Faisal A.; Ben Hadda, Taibi published the artcile< Synthesis, characterization, X-ray crystal study and bioactivities of pyrazole derivatives: Identification of antitumor, antifungal and antibacterial pharmacophore sites>, Reference of 21901-29-1, the main research area is pyrazole preparation antitumor antifungal antibacterial human crystal structure mol; pharmacokinetic toxicity pyrazole.
The new pyrazole derivatives I [R = R1 = H, Me; R2 = H, CO2Et; X = C, N; Y = N, CNO2, CCO2H] were synthesized by reaction of hydroxymethyl pyrazole derivatives with primary amines and evaluated for their antifungal, antitumor and antibacterial activities. The structure of synthesized compounds I was identified by FT-IR, UV-visible, proton NMR spectroscopy, mass spectroscopy and single crystal X-ray crystallog. The pyrazoles I [R = R1 = R2 = H, X = Y = N], I [R = R1 = R2 = H, X = C, Y = CCO2H] and I [R = R1 = Me, R2 = CO2Et, X = N, Y = CNO2] were crystallized in space groups C2/c, P21/n and P-1 resp. Crystallog. anal. revealed that N-H of the amine group and nitrogen or oxygen atoms were in-plane with aromatic ring. The aminomethyl chain formed a distorted second plane. The angle between two planes was observed to be 76.07° (N2-C7-N5-N19) for compound I [R = R1 = R2 = H, X = Y = N], 62.12° (N34-C63-N22-N35) for compound I [R = R1 = R2 = H, X = C, Y = CCO2H], 60.84° (N3-C8-N2-N1) and 0.41° (N1-C4-C3-O1/O2) for compound I [R = R1 = Me, R2 = CO2Et, X = N, Y = CNO2]. Theor., phys. and chem. properties calculations had been performed on the pyrazoles I using three different programs: Petra, Osiris and Molinspiration (POM). The geometric parameters of optimized structure were in agreement with exptl. data obtained from X-ray structures.
Journal of Molecular Structure published new progress about Antibacterial agents. 21901-29-1 belongs to class pyridine-derivatives, and the molecular formula is C6H7N3O2, Reference of 21901-29-1.