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

• ChemBase ID: 93021
• Molecular Formular: C12H14N2O
• Molecular Mass: 202.25236
• Monoisotopic Mass: 202.11061308
• SMILES: n1c(c(c(n1c1ccccc1)C)CO)C
• Canonical SMILES: OCc1c(C)nn(c1C)c1ccccc1
• InChI: InChI=1S/C12H14N2O/c1-9-12(8-15)10(2)14(13-9)11-6-4-3-5-7-11/h3-7,15H,8H2,1-2H3
• InChIKey: JMWWSNPRAOYPSF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)methanol
• IUPAC Traditional name: (3,5-dimethyl-1-phenylpyrazol-4-yl)methanol
• Synonyms: (3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)methanol; (3,5-Dimethyl-1-phenyl-1H-pyrazol-4-yl)methanol; 3,5-Dimethyl-4-(hydroxymethyl)-1-phenyl-1H-pyrazole 97%

Database IDs

• CAS Number: 58789-53-0
• MDL Number: MFCD06202725
• PubChem SID: 162079719
• PubChem CID: 2526674

CALCULATED PROPERTIES

• Acid pKa: 14.585734
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.6219374
• LogD (pH = 7.4): 1.622637
• Log P: 1.6226461
• Molar Refractivity: 60.9768 cm^3
• Polarizability: 23.394781 Å^3
• Polar Surface Area: 38.05 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 106-110°C; 111 - 113°C
• Hydrophobicity(logP): 1.596

Safety Information

• Storage Warning: Harmful/Irritant

Product Information

• Purity: 95%; 97%