1-[4-chloro-5-(heptafluoropropyl)-3-phenyl-1H-pyrazol-1-yl]ethan-1-one

• ChemBase ID: 94543
• Molecular Formular: C14H8ClF7N2O
• Molecular Mass: 388.6679424
• Monoisotopic Mass: 388.02133811
• SMILES: n1c(c2ccccc2)c(c(n1C(=O)C)C(F)(F)C(F)(F)C(F)(F)F)Cl
• Canonical SMILES: Clc1c(nn(c1C(C(C(F)(F)F)(F)F)(F)F)C(=O)C)c1ccccc1
• InChI: InChI=1S/C14H8ClF7N2O/c1-7(25)24-11(12(16,17)13(18,19)14(20,21)22)9(15)10(23-24)8-5-3-2-4-6-8/h2-6H,1H3
• InChIKey: MAMHGNWPTBTGQD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-chloro-5-(heptafluoropropyl)-3-phenyl-1H-pyrazol-1-yl]ethan-1-one
• IUPAC Traditional name: 1-[4-chloro-5-(heptafluoropropyl)-3-phenylpyrazol-1-yl]ethanone
• Synonyms: 1-Acetyl-4-chloro-5-(heptafluoropropyl)-3-phenyl-1H-pyrazole

Database IDs

• MDL Number: MFCD03428602
• PubChem SID: 162081197
• PubChem CID: 26985213

CALCULATED PROPERTIES

• H Donor: 0
• LogD (pH = 5.5): 4.433494
• LogD (pH = 7.4): 4.433494
• Log P: 4.433494
• Molar Refractivity: 73.7719 cm^3
• Polarizability: 28.11051 Å^3
• Polar Surface Area: 34.89 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 19.021347
• H Acceptors: 2

PROPERTIES

Safety Information

• Storage Warning: Irritant