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

• ChemBase ID: 93448
• Molecular Formular: C14H8BrF7N2O
• Molecular Mass: 433.1189424
• Monoisotopic Mass: 431.97082243
• SMILES: n1(c(c(Br)c(n1)C(C(C(F)(F)F)(F)F)(F)F)c1ccccc1)C(=O)C
• Canonical SMILES: Brc1c(c2ccccc2)n(nc1C(C(C(F)(F)F)(F)F)(F)F)C(=O)C
• InChI: InChI=1S/C14H8BrF7N2O/c1-7(25)24-10(8-5-3-2-4-6-8)9(15)11(23-24)12(16,17)13(18,19)14(20,21)22/h2-6H,1H3
• InChIKey: MJGAUBDQHKZYTI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00153616
• PubChem SID: 162080133
• PubChem CID: 2735837

CALCULATED PROPERTIES

• Acid pKa: 18.979467
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.598202
• LogD (pH = 7.4): 4.598202
• Log P: 4.598202
• Molar Refractivity: 76.5899 cm^3
• Polarizability: 29.25692 Å^3
• Polar Surface Area: 34.89 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant