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

• ChemBase ID: 80648
• Molecular Formular: C11H12N2O
• Molecular Mass: 188.22578
• Monoisotopic Mass: 188.09496301
• SMILES: n1(c2ccccc2)ncc(c1C)CO
• Canonical SMILES: OCc1cnn(c1C)c1ccccc1
• InChI: InChI=1S/C11H12N2O/c1-9-10(8-14)7-12-13(9)11-5-3-2-4-6-11/h2-7,14H,8H2,1H3
• InChIKey: JTNWKZVHKLAHTN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 153863-35-5
• MDL Number: MFCD02682046
• PubChem SID: 162067768
• PubChem CID: 2776440

CALCULATED PROPERTIES

• Acid pKa: 14.601633
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.4911938
• LogD (pH = 7.4): 1.4912748
• Log P: 1.4912759
• Molar Refractivity: 56.3853 cm^3
• Polarizability: 21.631355 Å^3
• Polar Surface Area: 38.05 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 97%