(1-methyl-5-phenyl-1H-pyrazol-4-yl)methanol

• ChemBase ID: 101158
• Molecular Formular: C11H12N2O
• Molecular Mass: 188.22578
• Monoisotopic Mass: 188.09496301
• SMILES: n1n(c(c(c1)CO)c1ccccc1)C
• Canonical SMILES: OCc1cnn(c1c1ccccc1)C
• InChI: InChI=1S/C11H12N2O/c1-13-11(10(8-14)7-12-13)9-5-3-2-4-6-9/h2-7,14H,8H2,1H3
• InChIKey: ZVGZXURABHDVPS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1-methyl-5-phenyl-1H-pyrazol-4-yl)methanol
• IUPAC Traditional name: (1-methyl-5-phenylpyrazol-4-yl)methanol
• Synonyms: (1-methyl-5-phenyl-1H-pyrazol-4-yl)methanol

Database IDs

• CAS Number: 499785-47-6
• MDL Number: MFCD04115390
• PubChem SID: 162087495
• PubChem CID: 2795476

CALCULATED PROPERTIES

• Acid pKa: 14.74285
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.2009205
• LogD (pH = 7.4): 1.2009817
• Log P: 1.2009826
• Molar Refractivity: 66.791 cm^3
• Polarizability: 22.321505 Å^3
• Polar Surface Area: 38.05 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%