Description

1-Acetyl-3-(nonafluorobutyl)-5-(trifluoromethyl)pyrazole (CAS No. 231301-09-0) is a highly fluorinated pyrazole derivative with the molecular formula C₁₀H₄F₁₂N₂O. This specialized organofluorine compound features a unique structure combining a nonafluorobutyl group and a trifluoromethyl group on a pyrazole backbone, acetylated at the 1-position. The presence of multiple fluorine atoms confers exceptional chemical stability, lipophilicity, and electron-withdrawing properties, making it valuable for advanced synthetic applications. This compound is supplied as a high-purity material suitable for research in fluorinated heterocycles, medicinal chemistry, and materials science. Proper handling under inert conditions is recommended due to its sensitivity to moisture and strong bases.

Properties

• CAS Number: 231301-09-0
• Complexity: 525
• IUPAC Name: 1-[3-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-5-(trifluoromethyl)pyrazol-1-yl]ethanone
• InChI: InChI=1S/C10H4F12N2O/c1-3(25)24-5(7(13,14)15)2-4(23-24)6(11,12)8(16,17)9(18,19)10(20,21)22/h2H,1H3
• InChI Key: RDTGHRCAWGMFQQ-UHFFFAOYSA-N
• Exact Mass: 396.0132007
• Molecular Formula: C10H4F12N2O
• Molecular Weight: 396.13
• SMILES: CC(=O)N1C(=CC(=N1)C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)C(F)(F)F
• Topological: 34.9
• Monoisotopic Mass: 396.0132007
• Synonyms: 231301-09-0, 1-Acetyl-3(5)-nonafluorobutyl-5(3)-(trifluoromethyl)pyrazole, 1-Acetyl-3-(nonafluorobutyl)-5-(trifluoromethyl)pyrazole, 1-[3-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-5-(trifluoromethyl)pyrazol-1-yl]ethanone, 1-(3-(Perfluorobutyl)-5-(trifluoromethyl)-1H-pyrazol-1-yl)ethan-1-one, 496040-81-4, MFCD00153630, AKOS007930688, 1-ACETYL-3(5)-(NONAFLUORO-1-BUTYL)-5(3)-(TRIFLUOROMETHYL)PYRAZOLE

Application

This fluorinated pyrazole derivative serves as a versatile building block in the synthesis of pharmaceuticals, agrochemicals, and specialty materials. Its electron-deficient pyrazole core is useful for designing enzyme inhibitors and receptor modulators in drug discovery. The compound’s lipophilic fluorinated side chains may enhance blood-brain barrier penetration in bioactive molecules. Researchers also employ it in developing fluorine-rich polymers and liquid crystals with unique thermal and chemical resistance properties.

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