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

• ChemBase ID: 93280
• Molecular Formular: C11H7F11N2O2
• Molecular Mass: 408.1679152
• Monoisotopic Mass: 408.03318789
• SMILES: n1(c(cc(n1)C(F)(C(F)(F)F)OC(C(C(F)(F)F)(F)F)(F)F)C)C(=O)C
• Canonical SMILES: CC(=O)n1nc(cc1C)C(C(F)(F)F)(OC(C(C(F)(F)F)(F)F)(F)F)F
• InChI: InChI=1S/C11H7F11N2O2/c1-4-3-6(23-24(4)5(2)25)7(12,9(15,16)17)26-11(21,22)8(13,14)10(18,19)20/h3H,1-2H3
• InChIKey: MGPBQLGSEDKWCX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00153632
• PubChem SID: 162079965
• PubChem CID: 2735846

CALCULATED PROPERTIES

• Acid pKa: 19.102736
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.147815
• LogD (pH = 7.4): 4.147815
• Log P: 4.147815
• Molar Refractivity: 61.2504 cm^3
• Polarizability: 22.148952 Å^3
• Polar Surface Area: 44.12 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant