1-[5-(heptafluoropropyl)-3-methyl-4-nitro-1H-pyrazol-1-yl]ethan-1-one

• ChemBase ID: 94548
• Molecular Formular: C9H6F7N3O3
• Molecular Mass: 337.1510624
• Monoisotopic Mass: 337.02973861
• SMILES: n1(C(=O)C)c(c([N+](=O)[O-])c(n1)C)C(C(F)(C(F)(F)F)F)(F)F
• Canonical SMILES: [O-][N+](=O)c1c(C)nn(c1C(C(C(F)(F)F)(F)F)(F)F)C(=O)C
• InChI: InChI=1S/C9H6F7N3O3/c1-3-5(19(21)22)6(18(17-3)4(2)20)7(10,11)8(12,13)9(14,15)16/h1-2H3
• InChIKey: AVTLQQBPSMBXTI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[5-(heptafluoropropyl)-3-methyl-4-nitro-1H-pyrazol-1-yl]ethan-1-one
• IUPAC Traditional name: 1-[5-(heptafluoropropyl)-3-methyl-4-nitropyrazol-1-yl]ethanone
• Synonyms: 1-Acetyl-5-(heptafluoropropyl)-3-methyl-4-nitro-1H-pyrazole

Database IDs

• MDL Number: MFCD08458054
• PubChem SID: 162081202
• PubChem CID: 26985220

CALCULATED PROPERTIES

• Acid pKa: 18.85116
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.8677284
• LogD (pH = 7.4): 1.8677284
• Log P: 1.8677284
• Molar Refractivity: 56.1191 cm^3
• Polarizability: 19.870562 Å^3
• Polar Surface Area: 80.71 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant