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

• ChemBase ID: 238911
• Molecular Formular: C11H12N2O
• Molecular Mass: 188.22578
• Monoisotopic Mass: 188.09496301
• SMILES: n1(ncc(c1)C(O)C)c1ccccc1
• Canonical SMILES: CC(c1cnn(c1)c1ccccc1)O
• InChI: InChI=1S/C11H12N2O/c1-9(14)10-7-12-13(8-10)11-5-3-2-4-6-11/h2-9,14H,1H3
• InChIKey: WDRLPGXWBQXLPI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12787773
• PubChem SID: 164294821
• PubChem CID: 61088966

CALCULATED PROPERTIES

• Acid pKa: 14.432188
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.7082651
• LogD (pH = 7.4): 1.7082893
• Log P: 1.7082896
• Molar Refractivity: 55.6544 cm^3
• Polarizability: 21.71154 Å^3
• Polar Surface Area: 38.05 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.467

Product Information

• Purity: 95%