1-(1-benzyl-1H-pyrazol-4-yl)ethan-1-ol

• ChemBase ID: 240818
• Molecular Formular: C12H14N2O
• Molecular Mass: 202.25236
• Monoisotopic Mass: 202.11061308
• SMILES: c1(cn(nc1)Cc1ccccc1)C(O)C
• Canonical SMILES: CC(c1cnn(c1)Cc1ccccc1)O
• InChI: InChI=1S/C12H14N2O/c1-10(15)12-7-13-14(9-12)8-11-5-3-2-4-6-11/h2-7,9-10,15H,8H2,1H3
• InChIKey: QVEMHCYFAUDBND-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1-benzyl-1H-pyrazol-4-yl)ethan-1-ol
• IUPAC Traditional name: 1-(1-benzylpyrazol-4-yl)ethanol
• Synonyms: 1-(1-benzyl-1H-pyrazol-4-yl)ethan-1-ol

Database IDs

• MDL Number: MFCD16862245
• PubChem SID: 164296728
• PubChem CID: 62731460

CALCULATED PROPERTIES

• Acid pKa: 14.462758
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.7747513
• LogD (pH = 7.4): 1.7748035
• Log P: 1.7748042
• Molar Refractivity: 70.8087 cm^3
• Polarizability: 22.786684 Å^3
• Polar Surface Area: 38.05 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.486

Product Information

• Purity: 95%