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

• ChemBase ID: 94551
• Molecular Formular: C14H8F7N3O3
• Molecular Mass: 399.2204424
• Monoisotopic Mass: 399.04538867
• SMILES: n1(c(c(c(n1)c1ccccc1)[N+](=O)[O-])C(F)(C(F)(F)C(F)(F)F)F)C(=O)C
• Canonical SMILES: [O-][N+](=O)c1c(nn(c1C(C(C(F)(F)F)(F)F)(F)F)C(=O)C)c1ccccc1
• InChI: InChI=1S/C14H8F7N3O3/c1-7(25)23-11(12(15,16)13(17,18)14(19,20)21)10(24(26)27)9(22-23)8-5-3-2-4-6-8/h2-6H,1H3
• InChIKey: JDCAQLNOHSHGTF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03428604
• PubChem SID: 162081205
• PubChem CID: 26985222

CALCULATED PROPERTIES

• Acid pKa: 18.820215
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.7694337
• LogD (pH = 7.4): 3.7694337
• Log P: 3.7694337
• Molar Refractivity: 76.2918 cm^3
• Polarizability: 28.246664 Å^3
• Polar Surface Area: 80.71 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant