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

• ChemBase ID: 253759
• Molecular Formular: C11H9FN2O
• Molecular Mass: 204.2003632
• Monoisotopic Mass: 204.06989114
• SMILES: c1(c(n2nccc2)cccc1F)C(=O)C
• Canonical SMILES: CC(=O)c1c(F)cccc1n1cccn1
• InChI: InChI=1S/C11H9FN2O/c1-8(15)11-9(12)4-2-5-10(11)14-7-3-6-13-14/h2-7H,1H3
• InChIKey: UYIKTGLFDZSSID-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09388788
• PubChem SID: 164309669
• PubChem CID: 17476057

CALCULATED PROPERTIES

• Acid pKa: 15.108865
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.7593576
• LogD (pH = 7.4): 1.759413
• Log P: 1.7594137
• Molar Refractivity: 55.0389 cm^3
• Polarizability: 20.809195 Å^3
• Polar Surface Area: 34.89 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.873

Product Information

• Purity: 95%