Docking, DFT, and structural study of N-((1, 5-dimethyl-3-oxo-2-phenyl-2, 3-dihydro-1H-pyrazol-4-yl) carbamothioyl) benzamide

摘要: In the current work, we report the synthesis and characterization of N-((1, 5-dimethyl-3-oxo-2-phenyl-2, 3-dihydro-1H-pyrazol-4-yl) carbamothioyl) benzamide by reacting 4-aminoantipyrine and benzoylisothiocynate in equimolar ratio. Moreover, the compound was characterized by single crystal XRD analysis. The various intermolecular interactions stabilized the supramolecular assembly, including H-bonding and interaction involving π-ring. Hirshfeld surface analysis was performed in order to probe intermolecular interactions in detail. Interaction energy calculations were conducted to find the type of interaction energy prominent in stabilizing supramolecular assembly. The quantum parameters of the prepared compound were investigated by utilizing the Def2-SVPD basis set in conjunction with the hybrid method of B3LYP. The results revealed quite similarities between the experimental and theoretical calculations …