4-bromo-3-(heptafluoropropyl)-5-phenyl-1H-pyrazole

• ChemBase ID: 93444
• Molecular Formular: C12H6BrF7N2
• Molecular Mass: 391.0822624
• Monoisotopic Mass: 389.96025774
• SMILES: [nH]1c(c(Br)c(n1)C(C(C(F)(F)F)(F)F)(F)F)c1ccccc1
• Canonical SMILES: Brc1c([nH]nc1C(C(C(F)(F)F)(F)F)(F)F)c1ccccc1
• InChI: InChI=1S/C12H6BrF7N2/c13-7-8(6-4-2-1-3-5-6)21-22-9(7)10(14,15)11(16,17)12(18,19)20/h1-5H,(H,21,22)
• InChIKey: CACZUFHSOSHVMU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-3-(heptafluoropropyl)-5-phenyl-1H-pyrazole
• IUPAC Traditional name: 4-bromo-3-(heptafluoropropyl)-5-phenyl-1H-pyrazole
• Synonyms: 4-Bromo-3-(heptafluoroprop-1-yl)-5-(phenyl)pyrazole 97%

Database IDs

• CAS Number: 82633-52-1
• MDL Number: MFCD00153703
• PubChem SID: 162080129
• PubChem CID: 2736341

CALCULATED PROPERTIES

• Acid pKa: 11.897604
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 5.278392
• LogD (pH = 7.4): 5.2783794
• Log P: 5.2783933
• Molar Refractivity: 67.3196 cm^3
• Polarizability: 25.518864 Å^3
• Polar Surface Area: 28.68 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 123-124°C

Safety Information

• Storage Warning: Irritant