2-(3-methyl-5-phenyl-1H-pyrazol-4-yl)ethan-1-ol

• ChemBase ID: 122348
• Molecular Formular: C12H14N2O
• Molecular Mass: 202.25236
• Monoisotopic Mass: 202.11061308
• SMILES: c1([nH]nc(c1CCO)C)c1ccccc1
• Canonical SMILES: OCCc1c(C)n[nH]c1c1ccccc1
• InChI: InChI=1S/C12H14N2O/c1-9-11(7-8-15)12(14-13-9)10-5-3-2-4-6-10/h2-6,15H,7-8H2,1H3,(H,13,14)
• InChIKey: KNNLQQNZZQULHY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-methyl-5-phenyl-1H-pyrazol-4-yl)ethan-1-ol
• IUPAC Traditional name: 2-(3-methyl-5-phenyl-1H-pyrazol-4-yl)ethanol
• Synonyms: 2-(3-methyl-5-phenyl-1H-pyrazol-4-yl)ethanol

Database IDs

• PubChem SID: 162216701
• PubChem CID: 16394883

CALCULATED PROPERTIES

• Acid pKa: 15.004228
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.4962608
• LogD (pH = 7.4): 1.4973243
• Log P: 1.4973379
• Molar Refractivity: 60.9215 cm^3
• Polarizability: 24.088402 Å^3
• Polar Surface Area: 48.91 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true