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

• ChemBase ID: 100779
• Molecular Formular: C9H4F10N2O
• Molecular Mass: 346.124892
• Monoisotopic Mass: 346.01639496
• SMILES: n1(nc(C(C(F)(F)C(F)(F)F)(F)F)cc1C(F)(F)F)C(=O)C
• Canonical SMILES: CC(=O)n1nc(cc1C(F)(F)F)C(C(C(F)(F)F)(F)F)(F)F
• InChI: InChI=1S/C9H4F10N2O/c1-3(22)21-5(7(12,13)14)2-4(20-21)6(10,11)8(15,16)9(17,18)19/h2H,1H3
• InChIKey: GMORCSYDBPUOJJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(heptafluoropropyl)-5-(trifluoromethyl)-1H-pyrazol-1-yl]ethan-1-one
• IUPAC Traditional name: 1-[3-(heptafluoropropyl)-5-(trifluoromethyl)pyrazol-1-yl]ethanone
• Synonyms: 1-Acetyl-3(5)-perfluoropropyl-5(3)-trifluoromethylpyrazole

Database IDs

• MDL Number: MFCD00153634
• PubChem SID: 162087074
• PubChem CID: 2782455

CALCULATED PROPERTIES

• Acid pKa: 18.861671
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.0600727
• LogD (pH = 7.4): 3.0600727
• Log P: 3.0600727
• Molar Refractivity: 49.8046 cm^3
• Polarizability: 17.933916 Å^3
• Polar Surface Area: 34.89 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant