5-methyl-4-nitro-3-[1,2,2,2-tetrafluoro-1-(heptafluoropropoxy)ethyl]-1H-pyrazole

• ChemBase ID: 100653
• Molecular Formular: C9H4F11N3O3
• Molecular Mass: 411.1287952
• Monoisotopic Mass: 411.00770142
• SMILES: n1c(C(C(F)(F)F)(OC(C(C(F)(F)F)(F)F)(F)F)F)c(c([nH]1)C)[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)c1c(C)[nH]nc1C(C(F)(F)F)(OC(C(C(F)(F)F)(F)F)(F)F)F
• InChI: InChI=1S/C9H4F11N3O3/c1-2-3(23(24)25)4(22-21-2)5(10,7(13,14)15)26-9(19,20)6(11,12)8(16,17)18/h1H3,(H,21,22)
• InChIKey: PFLNFQQYSZYSCT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyl-4-nitro-3-[1,2,2,2-tetrafluoro-1-(heptafluoropropoxy)ethyl]-1H-pyrazole
• IUPAC Traditional name: 3-methyl-4-nitro-5-[1,2,2,2-tetrafluoro-1-(heptafluoropropoxy)ethyl]-2H-pyrazole
• Synonyms: 3-[Tetrafluoro-1-(heptafluoropropoxy)ethyl]-5-methyl-4-(nitro)pyrazole

Database IDs

• MDL Number: MFCD00155930
• PubChem SID: 162087749
• PubChem CID: 2776674

CALCULATED PROPERTIES

• Acid pKa: 8.625334
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.7676725
• LogD (pH = 7.4): 4.743512
• Log P: 4.76799
• Molar Refractivity: 59.3048 cm^3
• Polarizability: 20.807552 Å^3
• Polar Surface Area: 83.73 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant