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

• ChemBase ID: 100778
• Molecular Formular: C19H9F17N2O
• Molecular Mass: 604.2604144
• Monoisotopic Mass: 604.04434266
• SMILES: n1(c(cc(n1)C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)c1ccccc1)C(=O)C
• Canonical SMILES: CC(=O)n1nc(cc1c1ccccc1)C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F
• InChI: InChI=1S/C19H9F17N2O/c1-8(39)38-10(9-5-3-2-4-6-9)7-11(37-38)12(20,21)13(22,23)14(24,25)15(26,27)16(28,29)17(30,31)18(32,33)19(34,35)36/h2-7H,1H3
• InChIKey: FQLGJDPQIDNVKP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03424466
• PubChem SID: 162087913
• PubChem CID: 2782454

CALCULATED PROPERTIES

• Acid pKa: 19.001078
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 7.332663
• LogD (pH = 7.4): 7.332663
• Log P: 7.332663
• Molar Refractivity: 92.3071 cm^3
• Polarizability: 34.93021 Å^3
• Polar Surface Area: 34.89 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: Irritant