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

• ChemBase ID: 241387
• Molecular Formular: C11H12N2O
• Molecular Mass: 188.22578
• Monoisotopic Mass: 188.09496301
• SMILES: n1(nccc1)c1ccc(cc1)C(O)C
• Canonical SMILES: CC(c1ccc(cc1)n1cccn1)O
• InChI: InChI=1S/C11H12N2O/c1-9(14)10-3-5-11(6-4-10)13-8-2-7-12-13/h2-9,14H,1H3
• InChIKey: KQLMFQUYQFHRSI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD08572144
• PubChem SID: 164297297
• PubChem CID: 16640543

CALCULATED PROPERTIES

• Acid pKa: 14.8647
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.7082324
• LogD (pH = 7.4): 1.7082888
• Log P: 1.7082896
• Molar Refractivity: 55.6544 cm^3
• Polarizability: 21.710764 Å^3
• Polar Surface Area: 38.05 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 92 - 94°C
• Hydrophobicity(logP): 1.467

Product Information

• Purity: 95%