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

Single crystal X-ray diffraction method was employed to characterize the pyrazole derivatives 5-(4Methoxyphenyl)-3-(thiophen-2-yl)-4, 5-dihydro-1 H- pyrazole-1-carboxamide ( A ), and 3-(Thiophen-2-yl)5-(4-(trifluoromethyl)phenyl)-4, 5-dihydro-1 H -pyrazole-1-carboxamide ( B ). The compound A crytallizes in the orthorhombic crystal system with space group P2 1 2 1 2 1 and B crytallizes in the monoclinic crystal system with space group P2 1 . N -H...O type of interaction is responsible for the crystal packing in both the molecules. Compound A is also reinforced by C -H...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 . (c) 2022 Elsevier B.V. All rights reserved.

Automated summary

Single crystal X-ray diffraction method was used to characterize the pyrazole derivatives A and B. Compound A crystallizes in the orthorhombic crystal system with space group P2 1 2 1 2 1, while compound B crystallizes in the monoclinic crystal system with space group P2 1. N-H...O and C-H...O interactions are responsible for the crystal packing in both compounds. The intermolecular interactions were validated by Hirshfeld surface analysis. Geometry optimization was performed using Density Functional Theory calculations. The electrophillic and nucleophillic regions were shown using Molecular Electrostatic Potential (MEP) map. The weak and noncovalent interactions in compounds A and B were revealed by RDG analysis.