(1-methyl-3-phenyl-1H-pyrazol-5-yl)methanol

• ChemBase ID: 92519
• Molecular Formular: C11H12N2O
• Molecular Mass: 188.22578
• Monoisotopic Mass: 188.09496301
• SMILES: n1c(c2ccccc2)cc(n1C)CO
• Canonical SMILES: OCc1cc(nn1C)c1ccccc1
• InChI: InChI=1S/C11H12N2O/c1-13-10(8-14)7-11(12-13)9-5-3-2-4-6-9/h2-7,14H,8H2,1H3
• InChIKey: GRHZYDGKXPVLEH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1-methyl-3-phenyl-1H-pyrazol-5-yl)methanol
• IUPAC Traditional name: (2-methyl-5-phenylpyrazol-3-yl)methanol
• Synonyms: (1-methyl-3-phenyl-1H-pyrazol-5-yl)methanol; (1-Methyl-3-phenyl-1H-pyrazol-5-yl)methanol; 5-(Hydroxymethyl)-1-methyl-3-phenyl-1H-pyrazole 97%

Database IDs

• CAS Number: 864068-97-3
• MDL Number: MFCD08271942
• PubChem SID: 162079217
• PubChem CID: 7537632

CALCULATED PROPERTIES

• Acid pKa: 14.43079
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.5867479
• LogD (pH = 7.4): 1.5868318
• Log P: 1.5868329
• Molar Refractivity: 66.419 cm^3
• Polarizability: 22.328817 Å^3
• Polar Surface Area: 38.05 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 120-122.5°C

Safety Information

• Storage Warning: Harmful

Product Information

• Purity: 97%