1-[2-fluoro-6-(1H-pyrazol-1-yl)phenyl]ethan-1-ol

• ChemBase ID: 240578
• Molecular Formular: C11H11FN2O
• Molecular Mass: 206.2162432
• Monoisotopic Mass: 206.0855412
• SMILES: c1(c(n2nccc2)cccc1F)C(O)C
• Canonical SMILES: CC(c1c(F)cccc1n1cccn1)O
• InChI: InChI=1S/C11H11FN2O/c1-8(15)11-9(12)4-2-5-10(11)14-7-3-6-13-14/h2-8,15H,1H3
• InChIKey: PZSHMJVSVZTRKT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-fluoro-6-(1H-pyrazol-1-yl)phenyl]ethan-1-ol
• IUPAC Traditional name: 1-[2-fluoro-6-(pyrazol-1-yl)phenyl]ethanol
• Synonyms: 1-[2-fluoro-6-(1H-pyrazol-1-yl)phenyl]ethan-1-ol

Database IDs

• MDL Number: MFCD12186223
• PubChem SID: 164296488
• PubChem CID: 43506231

CALCULATED PROPERTIES

• Acid pKa: 14.531475
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.850935
• LogD (pH = 7.4): 1.8509908
• Log P: 1.8509915
• Molar Refractivity: 55.8708 cm^3
• Polarizability: 21.36149 Å^3
• Polar Surface Area: 38.05 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.696

Product Information

• Purity: 95%