| Autor: |
Vinaya, Yakuth, Syida A., Mohan Kumar, Thaluru M., Bhaskar, Besagarahally L., Divakara, Thayamma R., Yathirajan, Hemmige S., Basavaraju, Yeriyur B., Parkin, Sean |
| Zdroj: |
Acta Crystallographica Section E: Crystallographic Communications; Dec2024, Vol. 80 Issue 12, Following p1354-1358, 12p |
| Abstrakt: |
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. [ABSTRACT FROM AUTHOR] |
| Databáze: |
Complementary Index |
| Externí odkaz: |
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