Synthesis, spectroscopic (FT-IR and NMR), DFT and molecular docking studies of ethyl 1-(3-nitrophenyl)-5-phenyl-3-((4-(trifluoromethyl)phenyl)carbamoyl)-1H-pyrazole-4-carboxylate

Abstract

Trifluoromethyl group containing pyrazole-3-carboxamide derivative is synthesized and the structure of the molecule (E3N5PC) has been verified by using FT-IR, 1H NMR, 13C NMR spectroscopic methods and elemental analysis. In order to determine the theoretical characterization, spectroscopic and electronic properties of the title compound, DFT calculations employing B3LYP method with 6-311 + + G(d, p) basis set has been carried out by utilizing Gaussian 09w package program. In addition, VEDA 4xx software has been used to determine the vibrational frequencies of the title molecule with potential energy distribution percentage. Chemical selectivity and reactivity of the drug molecule, which helps to improve the stability of the molecule, are analyzed via NBO calculations. Molecular docking is to find the best fit orientation of the title molecule with the cannabinoid receptor1.