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

• ChemBase ID: 97564
• Molecular Formular: C13H6F9N3O2
• Molecular Mass: 407.1912688
• Monoisotopic Mass: 407.03163043
• SMILES: [nH]1c(c(c(n1)C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)[N+](=O)[O-])c1ccccc1
• Canonical SMILES: [O-][N+](=O)c1c([nH]nc1C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)c1ccccc1
• InChI: InChI=1S/C13H6F9N3O2/c14-10(15,11(16,17)12(18,19)13(20,21)22)9-8(25(26)27)7(23-24-9)6-4-2-1-3-5-6/h1-5H,(H,23,24)
• InChIKey: CYLFCRGWOGMIRY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-nitro-3-(nonafluorobutyl)-5-phenyl-1H-pyrazole
• IUPAC Traditional name: 4-nitro-3-(nonafluorobutyl)-5-phenyl-1H-pyrazole
• Synonyms: 4-Nitro-3-perfluorobutyl-5-phenyl-1H-pyrazole

Database IDs

• PubChem SID: 162104953
• PubChem CID: 2782550

CALCULATED PROPERTIES

• Acid pKa: 7.756793
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 5.147928
• LogD (pH = 7.4): 4.9966245
• Log P: 5.1502676
• Molar Refractivity: 71.6895 cm^3
• Polarizability: 26.257977 Å^3
• Polar Surface Area: 74.5 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false