Synthesis, crystal structure and Hirshfeld surface analysis of 5-methyl-1<i>H</i>-pyrazol-3-yl 4-nitro-benzene-sulfonate at 90 K.

ABSTRACT: 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 stac

SUBMITTER: Vinaya 

PROVIDER: S-EPMC11789184 | biostudies-literature | 2024 Nov

REPOSITORIES: biostudies-literature