1-[2-hydroxy-5-(1H-pyrazol-3-yl)phenyl]ethan-1-one

• ChemBase ID: 360356
• Molecular Formular: C11H10N2O2
• Molecular Mass: 202.2093
• Monoisotopic Mass: 202.07422757
• SMILES: c1(cc(c2n[nH]cc2)ccc1O)C(=O)C
• Canonical SMILES: CC(=O)c1cc(ccc1O)c1n[nH]cc1
• InChI: InChI=1S/C11H10N2O2/c1-7(14)9-6-8(2-3-11(9)15)10-4-5-12-13-10/h2-6,15H,1H3,(H,12,13)
• InChIKey: YNIHTKBXOYKENJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-hydroxy-5-(1H-pyrazol-3-yl)phenyl]ethan-1-one
• IUPAC Traditional name: 1-[2-hydroxy-5-(1H-pyrazol-3-yl)phenyl]ethanone
• Synonyms: 1-[2-hydroxy-5-(1H-pyrazol-3-yl)phenyl]ethanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.638587
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.214084
• LogD (pH = 7.4): 2.1904058
• Log P: 2.2145877
• Molar Refractivity: 56.8933 cm^3
• Polarizability: 22.421268 Å^3
• Polar Surface Area: 65.98 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.21
• LOG S: -1.99
• Polar Surface Area: 65.98 Å^2
• Rotatable Bonds: 2