[4-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]methanol

• ChemBase ID: 77515
• Molecular Formular: C12H14N2O
• Molecular Mass: 202.25236
• Monoisotopic Mass: 202.11061308
• SMILES: n1c(cc(n1c1ccc(cc1)CO)C)C
• Canonical SMILES: OCc1ccc(cc1)n1nc(cc1C)C
• InChI: InChI=1S/C12H14N2O/c1-9-7-10(2)14(13-9)12-5-3-11(8-15)4-6-12/h3-7,15H,8H2,1-2H3
• InChIKey: HROWBOXYWTWPCS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [4-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]methanol
• IUPAC Traditional name: [4-(3,5-dimethylpyrazol-1-yl)phenyl]methanol
• Synonyms: [4-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]methanol; [4-(3,5-Dimethyl-1H-pyrazol-1-yl)phenyl]methanol; 4-(3,5-Dimethyl-1H-pyrazol-1-yl)benzyl alcohol 97%

Database IDs

• CAS Number: 934570-55-5
• MDL Number: MFCD07324815
• PubChem SID: 162042387
• PubChem CID: 4962628

CALCULATED PROPERTIES

• Acid pKa: 15.089873
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.6213316
• LogD (pH = 7.4): 1.6226295
• Log P: 1.6226461
• Molar Refractivity: 60.9768 cm^3
• Polarizability: 23.393738 Å^3
• Polar Surface Area: 38.05 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 16 - 18°C; 57-58.5°C
• Hydrophobicity(logP): 1.696

Safety Information

• Storage Warning: Harmful

Product Information

• Purity: 95%; 97%