Description

1-Acetyl-4-bromo-3-heptafluoropropyl-5-phenylpyrazole (CAS No. 231955-61-6) is a high-purity fluorinated pyrazole derivative with the molecular formula C₁₄H₈BrF₇N₂O. This compound features a unique heptafluoropropyl group, bromo substitution, and an acetylated pyrazole core, making it a valuable intermediate for advanced organic synthesis and pharmaceutical research. Its IUPAC name is 1-[4-bromo-3-(1,1,2,2,3,3,3-heptafluoropropyl)-5-phenylpyrazol-1-yl]ethanone. The presence of both electron-withdrawing (heptafluoropropyl, bromo) and electron-donating (phenyl) groups enhances its reactivity in cross-coupling reactions and heterocyclic chemistry. Suitable for researchers in medicinal chemistry, agrochemical development, and materials science, this compound is rigorously tested for purity and stability. Available in custom quantities with comprehensive analytical data (GC/MS, NMR, HPLC).

Properties

• CAS Number: 231955-61-6
• Complexity: 508
• IUPAC Name: 1-[4-bromo-3-(1,1,2,2,3,3,3-heptafluoropropyl)-5-phenyl-pyrazol-1-yl]ethanone
• InChI: InChI=1S/C14H8BrF7N2O/c1-7(25)24-10(8-5-3-2-4-6-8)9(15)11(23-24)12(16,17)13(18,19)14(20,21)22/h2-6H,1H3
• InChI Key: MJGAUBDQHKZYTI-UHFFFAOYSA-N
• Exact Mass: 431.97082
• Molecular Formula: C14H8BrF7N2O
• Molecular Weight: 433.12
• SMILES: CC(=O)N1C(=C(C(=N1)C(C(C(F)(F)F)(F)F)(F)F)Br)C2=CC=CC=C2
• Topological: 34.9
• Monoisotopic Mass: 431.97082
• Synonyms: 231955-61-6, 1-Acetyl-4-bromo-3(5)-heptafluoropropyl-5(3)-phenylpyrazole, 1-Acetyl-4-bromo-3-heptafluoropropyl-5-phenylpyrazole, 1-[4-bromo-3-(1,1,2,2,3,3,3-heptafluoropropyl)-5-phenylpyrazol-1-yl]ethanone, 1-(4-Bromo-3-(perfluoropropyl)-5-phenyl-1H-pyrazol-1-yl)ethan-1-one, 808764-24-1, MFCD00153616, AKOS007930726, 1-ACETYL-4-BROMO-3(5)-(HEPTAFLUORO-1-PROPYL)-5(3)-(PHENYL)PYRAZOLE

Application

This fluorinated pyrazole derivative is primarily used as a key synthetic intermediate in the development of pharmaceuticals, agrochemicals, and specialty materials. Its unique structure enables applications in Suzuki-Miyaura cross-coupling reactions for constructing complex heterocycles. Researchers also utilize it in the design of bioactive molecules due to its combined lipophilic (heptafluoropropyl) and aromatic (phenyl) properties. Suitable for exploratory studies in fluorinated compound libraries and drug discovery.

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