Synthesis, crystal structure and Hirshfeld surface analysis of 5-methyl-1H-pyrazol-3-yl 4-nitrobenzenesulfonate at 90 K
| Autor: | Vinaya, Syida A. Yakuth, Thaluru M. Mohan Kumar, Besagarahally L. Bhaskar, Thayamma R. Divakara, Hemmige S. Yathirajan, Yeriyur B. Basavaraju, Sean Parkin |
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| Jazyk: | angličtina |
| Rok vydání: | 2024 |
| Předmět: | |
| Zdroj: | Acta Crystallographica Section E: Crystallographic Communications, Vol 80, Iss 12, Pp 1354-1358 (2024) |
| Druh dokumentu: | article |
| ISSN: | 2056-9890 20569890 |
| DOI: | 10.1107/S205698902401140X |
| Popis: | This study presents the synthesis, crystal structure, and a Hirshfeld-surface analysis of the bioactive compound 5-methyl-1H-pyrazol-3-yl 4-nitrobenzenesulfonate(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 molecules, A and B, exhibiting differences in conformation resulting from variation in key torsion angles. These distinctions influence the molecular orientation and intermolecular interactions, with strong N—H...N and N—H...O hydrogen bonds forming a centrosymmetric tetramer stabilized by π–π stacking. Hirshfeld surface analysis readily confirms differing intermolecular contacts for A and B, primarily involving hydrogen atoms and differences in their close contacts to nitrogen and oxygen. This study offers further insight into the molecular architecture and potential interactions of pyrazole-based drug candidates. |
| Databáze: | Directory of Open Access Journals |
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