1-{4-chloro-5-methyl-3-[1,2,2,2-tetrafluoro-1-(heptafluoropropoxy)ethyl]-1H-pyrazol-1-yl}ethan-1-one

• ChemBase ID: 93316
• Molecular Formular: C11H6ClF11N2O2
• Molecular Mass: 442.6129752
• Monoisotopic Mass: 441.99421554
• SMILES: n1(C(=O)C)c(c(Cl)c(n1)C(F)(OC(C(C(F)(F)F)(F)F)(F)F)C(F)(F)F)C
• Canonical SMILES: CC(=O)n1nc(c(c1C)Cl)C(C(F)(F)F)(OC(C(C(F)(F)F)(F)F)(F)F)F
• InChI: InChI=1S/C11H6ClF11N2O2/c1-3-5(12)6(24-25(3)4(2)26)7(13,9(16,17)18)27-11(22,23)8(14,15)10(19,20)21/h1-2H3
• InChIKey: PXWJEUPUHTVPSU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{4-chloro-5-methyl-3-[1,2,2,2-tetrafluoro-1-(heptafluoropropoxy)ethyl]-1H-pyrazol-1-yl}ethan-1-one
• IUPAC Traditional name: 1-{4-chloro-5-methyl-3-[1,2,2,2-tetrafluoro-1-(heptafluoropropoxy)ethyl]pyrazol-1-yl}ethanone
• Synonyms: 1-Acetyl-4-chloro-3(5)-[1-heptafluoropropoxy)tetrafluoroethyl]-5(3)-methylpyrazole

Database IDs

• MDL Number: MFCD00153622
• PubChem SID: 162080001
• PubChem CID: 2735838

CALCULATED PROPERTIES

• Acid pKa: 19.113468
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.7518597
• LogD (pH = 7.4): 4.7518597
• Log P: 4.7518597
• Molar Refractivity: 66.0552 cm^3
• Polarizability: 24.193016 Å^3
• Polar Surface Area: 44.12 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant