3-methyl-4-[(3-methylphenyl)methyl]-1H-pyrazol-5-ol

• ChemBase ID: 75854
• Molecular Formular: C12H14N2O
• Molecular Mass: 202.25236
• Monoisotopic Mass: 202.11061308
• SMILES: n1c(c(c([nH]1)O)Cc1cc(ccc1)C)C
• Canonical SMILES: Cc1cccc(c1)Cc1c(C)n[nH]c1O
• InChI: InChI=1S/C12H14N2O/c1-8-4-3-5-10(6-8)7-11-9(2)13-14-12(11)15/h3-6H,7H2,1-2H3,(H2,13,14,15)
• InChIKey: BSLPVDBXJCRSOS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-4-[(3-methylphenyl)methyl]-1H-pyrazol-5-ol
• IUPAC Traditional name: 5-methyl-4-[(3-methylphenyl)methyl]-2H-pyrazol-3-ol
• Synonyms: 5-Hydroxy-3-methyl-4-(3-methylbenzyl)-1H-pyrazole

Database IDs

• MDL Number: MFCD09027117
• PubChem SID: 162040772
• PubChem CID: 24213870

CALCULATED PROPERTIES

• Acid pKa: 3.9373434
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.3897935
• LogD (pH = 7.4): 0.91183305
• Log P: 2.445914
• Molar Refractivity: 60.3495 cm^3
• Polarizability: 22.623816 Å^3
• Polar Surface Area: 48.91 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 206-207°C

Safety Information

• Storage Warning: Irritant