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

• ChemBase ID: 100652
• Molecular Formular: C14H8F7N3O3
• Molecular Mass: 399.2204424
• Monoisotopic Mass: 399.04538867
• SMILES: n1(c(c([N+](=O)[O-])c(n1)C(C(C(F)(F)F)(F)F)(F)F)c1ccccc1)C(=O)C
• Canonical SMILES: [O-][N+](=O)c1c(c2ccccc2)n(nc1C(C(C(F)(F)F)(F)F)(F)F)C(=O)C
• InChI: InChI=1S/C14H8F7N3O3/c1-7(25)23-9(8-5-3-2-4-6-8)10(24(26)27)11(22-23)12(15,16)13(17,18)14(19,20)21/h2-6H,1H3
• InChIKey: TWLMOIRUWFXULX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00153627
• PubChem SID: 162087025
• PubChem CID: 2735851

CALCULATED PROPERTIES

• Acid pKa: 18.817448
• 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: 28.250824 Å^3
• Polar Surface Area: 80.71 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant