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

• ChemBase ID: 93341
• Molecular Formular: C11H4F14N2O
• Molecular Mass: 446.1399048
• Monoisotopic Mass: 446.01000784
• SMILES: O=C(n1c(cc(n1)C(F)(C(F)(C(F)(F)F)F)F)C(C(F)(C(F)(F)F)F)(F)F)C
• Canonical SMILES: CC(=O)n1nc(cc1C(C(C(F)(F)F)(F)F)(F)F)C(C(C(F)(F)F)(F)F)(F)F
• InChI: InChI=1S/C11H4F14N2O/c1-3(28)27-5(7(14,15)9(18,19)11(23,24)25)2-4(26-27)6(12,13)8(16,17)10(20,21)22/h2H,1H3
• InChIKey: OYZWCKRGVSEGTK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00153611
• PubChem SID: 162080026
• PubChem CID: 2735829

CALCULATED PROPERTIES

• Acid pKa: 18.910423
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.461358
• LogD (pH = 7.4): 4.461358
• Log P: 4.461358
• Molar Refractivity: 59.1406 cm^3
• Polarizability: 21.706747 Å^3
• Polar Surface Area: 34.89 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant