1-[5-(heptafluoropropyl)-3-phenyl-1H-pyrazol-1-yl]ethan-1-one

• ChemBase ID: 94552
• Molecular Formular: C14H9F7N2O
• Molecular Mass: 354.2228824
• Monoisotopic Mass: 354.06031046
• SMILES: n1(C(=O)C)c(cc(n1)c1ccccc1)C(F)(C(F)(C(F)(F)F)F)F
• Canonical SMILES: CC(=O)n1nc(cc1C(C(C(F)(F)F)(F)F)(F)F)c1ccccc1
• InChI: InChI=1S/C14H9F7N2O/c1-8(24)23-11(12(15,16)13(17,18)14(19,20)21)7-10(22-23)9-5-3-2-4-6-9/h2-7H,1H3
• InChIKey: YMJHQSAQIUGRRF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[5-(heptafluoropropyl)-3-phenyl-1H-pyrazol-1-yl]ethan-1-one
• IUPAC Traditional name: 1-[5-(heptafluoropropyl)-3-phenylpyrazol-1-yl]ethanone
• Synonyms: 1-Acetyl-5-(heptafluoropropyl)-3-phenyl-1H-pyrazole

Database IDs

• MDL Number: MFCD01320727
• PubChem SID: 162081206
• PubChem CID: 40418363

CALCULATED PROPERTIES

• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 18.990892
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.8294497
• LogD (pH = 7.4): 3.8294497
• Log P: 3.8294497
• Molar Refractivity: 68.9671 cm^3
• Polarizability: 26.054068 Å^3
• Polar Surface Area: 34.89 Å^2

PROPERTIES

Safety Information

• Storage Warning: Irritant