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

• ChemBase ID: 97566
• Molecular Formular: C15H6F13N3O2
• Molecular Mass: 507.2062816
• Monoisotopic Mass: 507.02524331
• SMILES: [nH]1c(c(c(n1)C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)[N+](=O)[O-])c1ccccc1
• Canonical SMILES: FC(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(c1n[nH]c(c1[N+](=O)[O-])c1ccccc1)F
• InChI: InChI=1S/C15H6F13N3O2/c16-10(17,9-8(31(32)33)7(29-30-9)6-4-2-1-3-5-6)11(18,19)12(20,21)13(22,23)14(24,25)15(26,27)28/h1-5H,(H,29,30)
• InChIKey: WLWDMDHCCCNTTD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-nitro-5-phenyl-3-(tridecafluorohexyl)-1H-pyrazole
• IUPAC Traditional name: 4-nitro-3-phenyl-5-(tridecafluorohexyl)-2H-pyrazole
• Synonyms: 4-Nitro-3-perfluorohexyl-5-phenyl-1H-pyrazole

Database IDs

• PubChem SID: 162104954
• PubChem CID: 2782551

CALCULATED PROPERTIES

• Acid pKa: 7.7568
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 6.549214
• LogD (pH = 7.4): 6.397912
• Log P: 6.551553
• Molar Refractivity: 81.0255 cm^3
• Polarizability: 29.859415 Å^3
• Polar Surface Area: 74.5 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false