Synthesis, spectroscopic characterizations, comparison of experimental, theoretical results, and molecular docking of novel hydrazone Schiff base compound N'-(4-hydroxy-3,5-dimethoxybenzylidene)-1-(2-methoxyphenyl)-5-methyl-1H-pyrazole-4-carbohydrazide

Abstract

A hydrazone Schiff base compound, N'-(4-hydroxy-3,5-dimethoxybenzylidene)-1-(2-methoxyphenyl)-5-methyl-1H-pyrazole-4-carbohydrazide (SGHZN), was synthesized, and its crystal structure was elucidated using X-ray diffraction, while IR, NMR, and LC/MS-QTOF methods provided additional characterization of SGHZN. The geometry of the compound, as determined from the X-ray experiment, has been analyzed using Hartree–Fock and density functional theory methods with the 6–311 +  + G(d,p) basis set. The results demonstrate that the calculated data accurately reproduce the structural features of the compound. The analysis of the structure also included MEP, FMO, energy frame work, and Hirshfeld surface evaluations. Furthermore, this research examined both thermal characteristics and the nonlinear optical properties. The ADMET properties of the compound were evaluated using ADMETlab 3.0 to assess its drug-like characteristics. AutoDock 1.5.7 [20] was used for docking simulations.