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

• ChemBase ID: 93586
• Molecular Formular: C9H6BrF7N2O
• Molecular Mass: 371.0495624
• Monoisotopic Mass: 369.95517236
• SMILES: n1(C(=O)C)c(c(Br)c(n1)C(C(C(F)(F)F)(F)F)(F)F)C
• Canonical SMILES: CC(=O)n1nc(c(c1C)Br)C(C(C(F)(F)F)(F)F)(F)F
• InChI: InChI=1S/C9H6BrF7N2O/c1-3-5(10)6(18-19(3)4(2)20)7(11,12)8(13,14)9(15,16)17/h1-2H3
• InChIKey: QOFOCRYYXCZUDF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-bromo-3-(heptafluoropropyl)-5-methyl-1H-pyrazol-1-yl]ethan-1-one
• IUPAC Traditional name: 1-[4-bromo-3-(heptafluoropropyl)-5-methylpyrazol-1-yl]ethanone
• Synonyms: 1-Acetyl-4-bromo-3(5)-(heptafluoropropyl)-5(3)-methylpyrazole 97%

Database IDs

• MDL Number: MFCD00153615
• PubChem SID: 162080271
• PubChem CID: 2735836

CALCULATED PROPERTIES

• Acid pKa: 19.076973
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.2305372
• LogD (pH = 7.4): 3.2305372
• Log P: 3.2305372
• Molar Refractivity: 56.7259 cm^3
• Polarizability: 20.927876 Å^3
• Polar Surface Area: 34.89 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant