Synthesis, crystal structure and Hirshfeld surface analysis of 5-methyl-1H-pyrazol-3-yl 4-nitro-benzene-sulfonate at...

This study presents the synthesis, crystal structure, and a Hirshfeld-surface analysis of the bioactive compound 5-methyl-1H-pyrazol-3-yl 4-nitro-benzene-sulfonate-(C₁₀H₉N₃O₅S), a pyrazole derivative with pharmacological potential. Pyrazoles are known for diverse bioactivities, and recent research emphasizes their role as a 'privileged structure' in drug design. Here, the asymmetric unit of the title compound contains two distinct mol-ecules, A and B, exhibiting differences in conformation resulting from variation in key torsion angles. These distinctions influence the mol-ecular orientation and inter-molecular inter-actions, with strong N-H⋯N and N-H⋯O hydrogen bonds forming a centrosymmetric tetra-mer stabilized by π-π stacking. Hirshfeld surface analysis readily confirms differing inter-molecular contacts for A and B, primarily involving hydrogen atoms and differences in their close contacts to nitro-gen and oxygen. This study offers further insight into the mol-ecular architecture and potential inter-actions of pyrazole-based drug candidates.