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

• ChemBase ID: 100380
• 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)(F)F)(F)F)(F)F)C
• Canonical SMILES: CC(=O)n1nc(c(c1C)[N+](=O)[O-])C(C(C(F)(F)F)(F)F)(F)F
• InChI: InChI=1S/C9H6F7N3O3/c1-3-5(19(21)22)6(17-18(3)4(2)20)7(10,11)8(12,13)9(14,15)16/h1-2H3
• InChIKey: CAOXNZNEAYAANN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00153625
• PubChem SID: 162086384
• PubChem CID: 2735847

CALCULATED PROPERTIES

• Acid pKa: 18.90518
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.4017687
• LogD (pH = 7.4): 2.4017687
• Log P: 2.4017687
• Molar Refractivity: 56.4278 cm^3
• Polarizability: 19.873194 Å^3
• Polar Surface Area: 80.71 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true