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

• ChemBase ID: 97567
• Molecular Formular: C17H6F17N3O2
• Molecular Mass: 607.2212944
• Monoisotopic Mass: 607.01885619
• SMILES: FC(C(C(C(C(C(C(C(c1n[nH]c(c1[N+](=O)[O-])c1ccccc1)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F
• Canonical SMILES: [O-][N+](=O)c1c([nH]nc1C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)c1ccccc1
• InChI: InChI=1S/C17H6F17N3O2/c18-10(19,9-8(37(38)39)7(35-36-9)6-4-2-1-3-5-6)11(20,21)12(22,23)13(24,25)14(26,27)15(28,29)16(30,31)17(32,33)34/h1-5H,(H,35,36)
• InChIKey: XTOBJHWLZCBMLW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162104955
• PubChem CID: 2782552

CALCULATED PROPERTIES

• Acid pKa: 7.7568
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 7.9504995
• LogD (pH = 7.4): 7.799197
• Log P: 7.9528384
• Molar Refractivity: 90.3615 cm^3
• Polarizability: 33.53654 Å^3
• Polar Surface Area: 74.5 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false