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

• ChemBase ID: 93548
• Molecular Formular: C13H7F9N2
• Molecular Mass: 362.1937088
• Monoisotopic Mass: 362.04655221
• SMILES: FC(C(C(C(c1n[nH]c(c1)c1ccccc1)(F)F)(F)F)(F)F)(F)F
• Canonical SMILES: FC(C(C(C(F)(F)F)(F)F)(F)F)(c1cc([nH]n1)c1ccccc1)F
• InChI: InChI=1S/C13H7F9N2/c14-10(15,11(16,17)12(18,19)13(20,21)22)9-6-8(23-24-9)7-4-2-1-3-5-7/h1-6H,(H,23,24)
• InChIKey: SVXMNQVFCJCBTQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(nonafluorobutyl)-5-phenyl-1H-pyrazole
• IUPAC Traditional name: 3-(nonafluorobutyl)-5-phenyl-1H-pyrazole
• Synonyms: 3-Perfluorobutyl-5-phenyl-1H-pyrazole

Database IDs

• MDL Number: MFCD04039177
• PubChem SID: 162080233
• PubChem CID: 2782560

CALCULATED PROPERTIES

• Acid pKa: 12.963992
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 5.2102785
• LogD (pH = 7.4): 5.210282
• Log P: 5.2102833
• Molar Refractivity: 64.3648 cm^3
• Polarizability: 24.025341 Å^3
• Polar Surface Area: 28.68 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: Irritant