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

• ChemBase ID: 92518
• Molecular Formular: C11H12N2O
• Molecular Mass: 188.22578
• Monoisotopic Mass: 188.09496301
• SMILES: n1c(CO)cc(n1C)c1ccccc1
• Canonical SMILES: OCc1cc(n(n1)C)c1ccccc1
• InChI: InChI=1S/C11H12N2O/c1-13-11(7-10(8-14)12-13)9-5-3-2-4-6-9/h2-7,14H,8H2,1H3
• InChIKey: ZMDMCKKOZJKHKG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 124344-98-5
• MDL Number: MFCD08271936
• PubChem SID: 162079216
• PubChem CID: 14354447

CALCULATED PROPERTIES

• Acid pKa: 14.03001
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.2824309
• LogD (pH = 7.4): 1.2824541
• Log P: 1.2824545
• Molar Refractivity: 66.2688 cm^3
• Polarizability: 22.32186 Å^3
• Polar Surface Area: 38.05 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%