Synthesis of ethyl 5-(4-chlorophenyl)-3-methyl-1-phenyl-1H-pyrazole-4-carboxylate by an unusual protocol: Crystal and molecular structure, Hirshfeld surface analysis

The compound, ethyl 5-(4-chlorophenyl)-3-methyl-1-phenyl-1H-pyrazole-4-carboxylate was synthesized by the reaction of ethyl 2-(4-chlorobenzylidene)-3-oxobutanoate and phenylhydrazine hydrochloride. The synthesized compound was characterized by 1H NMR and mass spectral analysis and finally the structure was confirmed by single crystal X-ray diffraction studies. The compound C19H17ClN2O2 crystallizes in the triclinic crystal system, in ρ1¯ space group. The structure exhibits intramolecular hydrogen bonds of the type CH...O and contributes to the structural stability. The molecular structure is also stabilized by the π…π interactions. The antimicrobial activities of the compound have been studied for their pharmacological importance. Further, the Hirshfeld surface analysis reveals the nature of molecular interactions; the fingerprint plot provides information about the percentage contribution from each individual molecular contact to the surface.

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