Structure property relationship of two pyrazole derivatives: Insights from crystal structure and computational studies

Abstract

Single crystal X-ray diffraction method was employed to characterize the pyrazole derivatives 5-(4-Methoxyphenyl)-3-(thiophen-2-yl)-4, 5-dihydro-1H-pyrazole-1-carboxamide (A), and 3-(Thiophen-2-yl)-5-(4-(trifluoromethyl)phenyl)-4, 5-dihydro-1H-pyrazole-1-carboxamide (B). The compound A crytallizes in the orthorhombic crystal system with space group P212121 and B crytallizes in the monoclinic crystal system with space group P21. NH...O type of interaction is responsible for the crystal packing in both the molecules. Compound A is also reinforced by CH...O interaction. The intermolecular interactions present in the crystals were validated by Hirshfeld surface analysis. Geometry optimization was performed by Density Functional Theory (DFT) calculations. The electrophillic and nucleophillic regions are shown using Molecular Electrostatic Potential (MEP) map. The 2D scattered plot were generated by RDG analysis which reveal the weak and noncovalent interactions in the compounds A and B.