3-(heptafluoropropyl)-5-methyl-4-nitro-1H-pyrazole

• ChemBase ID: 8587
• Molecular Formular: C7H4F7N3O2
• Molecular Mass: 295.1143824
• Monoisotopic Mass: 295.01917392
• SMILES: c1(c(c([nH]n1)C)[N+](=O)[O-])C(C(C(F)(F)F)(F)F)(F)F
• Canonical SMILES: FC(C(C(F)(F)F)(F)F)(c1n[nH]c(c1[N+](=O)[O-])C)F
• InChI: InChI=1S/C7H4F7N3O2/c1-2-3(17(18)19)4(16-15-2)5(8,9)6(10,11)7(12,13)14/h1H3,(H,15,16)
• InChIKey: UOFISFKBSXJEHZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(heptafluoropropyl)-5-methyl-4-nitro-1H-pyrazole
• IUPAC Traditional name: 3-(heptafluoropropyl)-5-methyl-4-nitro-1H-pyrazole
• Synonyms: 3-(Heptafluoro-n-propyl)-5-methyl-4-nitropyrazole; 3-(Heptafluoropropyl)-5-methyl-4-nitropyrazole

Database IDs

• CAS Number: 82633-69-0
• MDL Number: MFCD00155841
• PubChem SID: 160971894
• PubChem CID: 2774944

CALCULATED PROPERTIES

• Acid pKa: 8.618211
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.0816367
• LogD (pH = 7.4): 3.0570889
• Log P: 3.0819595
• Molar Refractivity: 47.1575 cm^3
• Polarizability: 16.22269 Å^3
• Polar Surface Area: 74.5 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 97-98°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false