A catalyst don’t appear in the overall stoichiometry of the reaction it catalyzes, but it must appear in at least one of the elementary reactions in the mechanism for the catalyzed reaction. 35344-95-7, Name is 1H-Pyrazole-4-carbaldehyde, molecular formula is C4H4N2O. In an article, author is Naveen, S.,once mentioned of 35344-95-7, Formula: C4H4N2O.
Synthesis, characterization, crystal structure, Hirshfeld surface analysis, antioxidant properties and DFT calculations of a novel pyrazole derivative: Ethyl 1-(2,4-dimethylphenyl)-3-methy1-5-phenyl-1H-pyrazole-4-carboxylate
An effective route for the direct synthesis of substituted pyrazole through 3+2 annulation method was described. (E)-ethyl 2-benzylidene-3-oxobutanoate was prepared from ethyl acetoacetate and benzaldehyde via Knoevenagel approach. The cyclocondensation reaction of (E)-ethyl 2-benzylidene-3-oxobutanoate with phenylhydrazine hydrochloride in acetic acid (30%) medium under reflux conditions produced directly ethyl 1-(2,4-dimethylphenyl)-3-methyl-5-phenyl-1H-pyrazole-4-carboxylate and was characterized using spectroscopic methods viz NMR, mass, UV-Vis, and CHN analysis. The compound obtained was crystallized using methyl alcohol solvent by slow evaporation method and the 3D molecular structure was confirmed using single crystal X-ray diffraction studies. The crystal structure is stabilized by intermolecular hydrogen bond of the type C-H center dot center dot center dot O and pi center dot center dot center dot pi stacking interactions. Further, the calculated H-1-NMR, TD-SCF, HOMO/LUMO, MEP, Hirshfeld surface and Mulliken population analysis were compared with the experimentally analyzed data. The optimized theoretical structure parameters are in good agreement with the experimental X-ray structures. The compound was evaluated in vitro for its antioxidant susceptibilities through DPPH and hydroxyl radical scavenging methods. (C) 2020 Elsevier B.V. All rights reserved.
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Reference:
Pyrazole – Wikipedia,
,Pyrazoles – an overview | ScienceDirect Topics