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Based on single crystal X-ray diffraction studies for 1-(4-nitrophenyl)-3,5-di-thiophen-2-yl-1H-pyrazole (2a), monoclinic crystal system with a space group of  C 2/ c  was determined, where a final residual value of  R  equals to 0.058. The synthesized compounds were characterized through  1 H and  13 C NMR spectroscopy, and its intermolecular interactions were considered utilizing 2D and 3D Hirshfeld surface studies. The optimized molecular geometry, vibrational frequencies, and frontier molecular orbital energies of the title molecule were explored using density functional theory. Molecular modeling study revealed feasible binding modes of the title compound to protein targets, which showed small binding free energies.

molecular crystals and liquid crystals

Synthesis, crystal structure, spectroscopic characterization, Hirshfeld surface analysis, DFT calculation and molecular modeling studies of 1-(4-Nitro-phenyl)-3,5-di-thiophen-2-yl-1H-pyrazole