4-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]phenol

• ChemBase ID: 40950
• Molecular Formular: C12H14N2O
• Molecular Mass: 202.25236
• Monoisotopic Mass: 202.11061308
• SMILES: c1(c([nH]nc1C)C)Cc1ccc(cc1)O
• Canonical SMILES: Oc1ccc(cc1)Cc1c(C)n[nH]c1C
• InChI: InChI=1S/C12H14N2O/c1-8-12(9(2)14-13-8)7-10-3-5-11(15)6-4-10/h3-6,15H,7H2,1-2H3,(H,13,14)
• InChIKey: WCAVDWUYRBVRMN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]phenol
• IUPAC Traditional name: 4-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]phenol
• Synonyms: 4-[(3,5-Dimethyl-1H-pyrazol-4-yl)methyl]benzenol

Database IDs

• CAS Number: 75998-99-1
• MDL Number: MFCD00138769
• PubChem SID: 162045713
• PubChem CID: 2763727

CALCULATED PROPERTIES

• Acid pKa: 10.083941
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.3931146
• LogD (pH = 7.4): 2.395653
• Log P: 2.39659
• Molar Refractivity: 61.2047 cm^3
• Polarizability: 22.618769 Å^3
• Polar Surface Area: 48.91 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 232 - 234 °C; 232-234°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%