Description

1-Acetyl-4-bromo-5-methyl-3-[perfluoro(1-propoxyethyl)]pyrazole (CAS No. 231301-30-7) is a highly specialized fluorinated pyrazole derivative with the molecular formula C₁₁H₆BrF₁₁N₂O₂. This compound features a unique perfluoroalkoxyethyl moiety, making it a valuable intermediate for advanced synthetic applications in medicinal chemistry, agrochemical research, and materials science. Its IUPAC name is 1-[4-bromo-5-methyl-3-[1,2,2,2-tetrafluoro-1-(1,1,2,2,3,3,3-heptafluoropropoxy)ethyl]pyrazol-1-yl]ethanone, reflecting its complex fluorinated structure. With a high degree of halogenation, this compound exhibits exceptional stability and reactivity, suitable for nucleophilic substitution reactions and cross-coupling methodologies. Available in high purity (>95%), it is supplied in sealed containers under inert gas to ensure long-term stability. Researchers can leverage this compound for designing novel fluorinated scaffolds with potential bioactive or material-enhancing properties.

Properties

• CAS Number: 231301-30-7
• Complexity: 582
• IUPAC Name: 1-[4-bromo-5-methyl-3-[1,2,2,2-tetrafluoro-1-(1,1,2,2,3,3,3-heptafluoropropoxy)ethyl]pyrazol-1-yl]ethanone
• InChI: InChI=1S/C11H6BrF11N2O2/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
• InChI Key: OJGRLGBFLGMUQA-UHFFFAOYSA-N
• Exact Mass: 485.94370
• Molecular Formula: C11H6BrF11N2O2
• Molecular Weight: 487.06
• SMILES: CC1=C(C(=NN1C(=O)C)C(C(F)(F)F)(OC(C(C(F)(F)F)(F)F)(F)F)F)Br
• Topological: 44.1
• Monoisotopic Mass: 485.94370
• Synonyms: 231301-30-7, 1-Acetyl-4-bromo-5-methyl-3-[perfluoro(1-propoxyethyl)]pyrazole, 1-[4-bromo-5-methyl-3-[1,2,2,2-tetrafluoro-1-(1,1,2,2,3,3,3-heptafluoropropoxy)ethyl]pyrazol-1-yl]ethanone, 1-Acetyl-4-bromo-5(3)-methyl-3(5)-perfluoro(1-propoxyethyl)pyrazole, MFCD00153617, AKOS007930732, 1-Acetyl-4-bromo-3(5)-[1-heptafluoropropoxy)tetrafluoroethyl]-5(3)-methylpyrazole, 1-ACETYL-4-BROMO-3(5)-[TETRAFLUORO-1-(HEPTAFLUORO-1-PROPOXYETHYL)]-5(3)-(METHYL)PYRAZOLE

Application

This fluorinated pyrazole derivative is primarily used as a key intermediate in the synthesis of advanced pharmaceutical and agrochemical compounds, particularly those requiring enhanced lipophilicity and metabolic stability. Its perfluoroalkoxyethyl group enables unique reactivity in Pd-catalyzed cross-coupling reactions for constructing complex heterocycles. Researchers also utilize it in materials science to develop fluorinated polymers with improved thermal and chemical resistance. The compound’s bromo and acetyl functional groups offer versatile sites for further derivatization in drug discovery programs.

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