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<p>In this study, the compound 5-phenyl-1H-pyrazole-3-ol (<InlineEquation ID="IEq1"> <EquationSource Format="TEX">\({C}_{9}{H}_{8}{N}_{2}\)</EquationSource> </InlineEquation> O) was structurally investigated. The compound was characterized through both experimental and theoretical approaches, including 1H NMR, 13C NMR, ESI-HRMS, single crystal X-ray diffraction (SCXRD), density functional theory (DFT), Hirshfeld surface analysis (HSA), and molecular docking (MD). The molecule, composed of C, H, N, and O atoms, is non-planar. In the crystal structure, intermolecular interactions are observed as O−H···N and N−H···O hydrogen bonds. Using the DFT/B3LYP-LanL2DZ level of theory, molecular electrostatic potential (MEP) and frontier molecular orbitals (Highest Occupied Molecular Orbital (HOMO) and Lowest Unoccupied Molecular Orbital (LUMO)) were analyzed, and properties such as chemical reactivity, electronegativity, softness and hardness were reported. In addition to these molecular properties, frontier orbital energy calculations were also performed. HSA was used to observe the contributions of various intermolecular interactions within the compound. HSA showed that the major contributions originated from H···H (41.8%), C···H (26.3%) and N···H (13.2%) interactions. MD studies against GSK-3β (PDB ID: 1Q3W) show a binding energy of −6.57&#xa0;kcal/mol and an estimated inhibition constant (Ki) of 15.34&#xa0;µM with a ligand efficiency of −0.55.</p> Graphical Abstract <p></p>

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Structural Dynamics of 5-Phenyl-1H-Pyrazol-3-ol Compound

  • 期刊论文

  • 发表日期：

    2026年4月6日

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  • Ersin Acar,
  • Issam Ameziane El Hassani,
  • Emine Berrin Poyraz,
  • Suhana Arshad,
  • M’hammed Ansar,
  • Necmi Dege,
  • Khalid Karrouchi

摘要

In this study, the compound 5-phenyl-1H-pyrazole-3-ol ( \({C}_{9}{H}_{8}{N}_{2}\) O) was structurally investigated. The compound was characterized through both experimental and theoretical approaches, including 1H NMR, 13C NMR, ESI-HRMS, single crystal X-ray diffraction (SCXRD), density functional theory (DFT), Hirshfeld surface analysis (HSA), and molecular docking (MD). The molecule, composed of C, H, N, and O atoms, is non-planar. In the crystal structure, intermolecular interactions are observed as O−H···N and N−H···O hydrogen bonds. Using the DFT/B3LYP-LanL2DZ level of theory, molecular electrostatic potential (MEP) and frontier molecular orbitals (Highest Occupied Molecular Orbital (HOMO) and Lowest Unoccupied Molecular Orbital (LUMO)) were analyzed, and properties such as chemical reactivity, electronegativity, softness and hardness were reported. In addition to these molecular properties, frontier orbital energy calculations were also performed. HSA was used to observe the contributions of various intermolecular interactions within the compound. HSA showed that the major contributions originated from H···H (41.8%), C···H (26.3%) and N···H (13.2%) interactions. MD studies against GSK-3β (PDB ID: 1Q3W) show a binding energy of −6.57 kcal/mol and an estimated inhibition constant (Ki) of 15.34 µM with a ligand efficiency of −0.55.

Graphical Abstract