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

• ChemBase ID: 100674
• Molecular Formular: C12H7F7N2
• Molecular Mass: 312.1862024
• Monoisotopic Mass: 312.04974577
• SMILES: n1c(C(F)(F)C(F)(F)C(F)(F)F)cc(c2ccccc2)[nH]1
• Canonical SMILES: FC(C(C(c1n[nH]c(c1)c1ccccc1)(F)F)(F)F)(F)F
• InChI: InChI=1S/C12H7F7N2/c13-10(14,11(15,16)12(17,18)19)9-6-8(20-21-9)7-4-2-1-3-5-7/h1-6H,(H,20,21)
• InChIKey: JZKFJUIBEKMWRF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(heptafluoropropyl)-5-phenyl-1H-pyrazole
• IUPAC Traditional name: 3-(heptafluoropropyl)-5-phenyl-1H-pyrazole
• Synonyms: 3-(Heptafluoropropyl)-5-phenylpyrazole

Database IDs

• CAS Number: 54864-78-7
• MDL Number: MFCD00155844
• PubChem SID: 162087448
• PubChem CID: 2774948

CALCULATED PROPERTIES

• Acid pKa: 12.9633665
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 4.509636
• LogD (pH = 7.4): 4.5096393
• Log P: 4.5096407
• Molar Refractivity: 59.6968 cm^3
• Polarizability: 22.296223 Å^3
• Polar Surface Area: 28.68 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 85°C

Safety Information

• Storage Warning: Irritant