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

• ChemBase ID: 93255
• Molecular Formular: C9H7F7N2O
• Molecular Mass: 292.1535024
• Monoisotopic Mass: 292.04466039
• SMILES: n1(C(=O)C)c(cc(n1)C(C(C(F)(F)F)(F)F)(F)F)C
• Canonical SMILES: CC(=O)n1nc(cc1C)C(C(C(F)(F)F)(F)F)(F)F
• InChI: InChI=1S/C9H7F7N2O/c1-4-3-6(17-18(4)5(2)19)7(10,11)8(12,13)9(14,15)16/h3H,1-2H3
• InChIKey: HXVJDQWWUQGLKB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00153626
• PubChem SID: 162079940
• PubChem CID: 2735849

CALCULATED PROPERTIES

• Acid pKa: 19.102386
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.4617844
• LogD (pH = 7.4): 2.4617844
• Log P: 2.4617844
• Molar Refractivity: 49.1031 cm^3
• Polarizability: 17.623087 Å^3
• Polar Surface Area: 34.89 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant