1-(1-methyl-1H-pyrazol-4-yl)-2-phenylethan-1-ol

• ChemBase ID: 269011
• Molecular Formular: C12H14N2O
• Molecular Mass: 202.25236
• Monoisotopic Mass: 202.11061308
• SMILES: c1(cn(nc1)C)C(Cc1ccccc1)O
• Canonical SMILES: Cn1ncc(c1)C(Cc1ccccc1)O
• InChI: InChI=1S/C12H14N2O/c1-14-9-11(8-13-14)12(15)7-10-5-3-2-4-6-10/h2-6,8-9,12,15H,7H2,1H3
• InChIKey: IFIXRGMMRFCDCU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1-methyl-1H-pyrazol-4-yl)-2-phenylethan-1-ol
• IUPAC Traditional name: 1-(1-methylpyrazol-4-yl)-2-phenylethanol
• Synonyms: 1-(1-methyl-1H-pyrazol-4-yl)-2-phenylethan-1-ol

Database IDs

• MDL Number: MFCD12787715
• PubChem SID: 164324921
• PubChem CID: 50988983

CALCULATED PROPERTIES

• Acid pKa: 14.057107
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.7065951
• LogD (pH = 7.4): 1.7066566
• Log P: 1.7066575
• Molar Refractivity: 70.8151 cm^3
• Polarizability: 22.709412 Å^3
• Polar Surface Area: 38.05 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.096

Product Information

• Purity: 95%