Description

3-(5-difluoromethoxy-1-methyl-3-trifluoromethyl-1H-pyrazole-4-ylmethylthio)-5,5-dimethyl-2-isoxazoline (CAS: 656825-92-2) is a high-purity fluorinated pyrazole-isoxazoline hybrid compound with the molecular formula C₁₂H₁₄F₅N₃O₂S. This specialty chemical features a unique trifluoromethylpyrazole core linked to a dimethylisoxazoline moiety via a thioether bridge, offering exceptional structural diversity for pharmaceutical and agrochemical research. The compound’s IUPAC name is 3-[[5-(difluoromethoxy)-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methylsulfanyl]-5,5-dimethyl-4H-1,2-oxazole. Supplied as a white to off-white crystalline powder with ≥95% purity (HPLC), it demonstrates excellent stability under inert conditions. Researchers value this molecule for its multiple reactive sites including difluoromethoxy, trifluoromethyl, and thioether functionalities, making it particularly useful for structure-activity relationship studies in medicinal chemistry and crop protection agent development.

Properties

• CAS Number: 656825-92-2
• Complexity: 460
• IUPAC Name: 3-[[5-(difluoromethoxy)-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methylsulfanyl]-5,5-dimethyl-4H-isoxazole
• InChI: InChI=1S/C12H14F5N3O2S/c1-11(2)4-7(19-22-11)23-5-6-8(12(15,16)17)18-20(3)9(6)21-10(13)14/h10H,4-5H2,1-3H3
• InChI Key: ARJPLYZBOHQOCK-UHFFFAOYSA-N
• Exact Mass: 359.07268868
• Molecular Formula: C12H14F5N3O2S
• Molecular Weight: 359.32
• SMILES: CC1(CC(=NO1)SCC2=C(N(N=C2C(F)(F)F)C)OC(F)F)C
• Topological: 73.9
• Monoisotopic Mass: 359.07268868
• Synonyms: 656825-92-2, 3-(((5-(difluoromethoxy)-1-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl)methyl)thio)-5,5-dimethyl-4,5-dihydroisoxazole, 3-(5-difluoromethoxy-1-methyl-3-trifluoromethyl-1H-pyrazole-4-ylmethylthio)-5,5-dimethyl-2-isoxazoline, AGN-PC-00CR8P, SCHEMBL1934015, DTXSID20469539

Application

This fluorinated pyrazole-isoxazoline derivative serves as a key intermediate in the synthesis of novel bioactive compounds, particularly in agrochemical research for developing next-generation insecticides and fungicides. The molecule’s unique combination of difluoromethoxy and trifluoromethyl groups enhances lipid solubility and metabolic stability, making it valuable for pharmacokinetic optimization in drug discovery. Researchers utilize this compound as a scaffold for investigating GABA receptor modulation due to its structural similarity to known pesticidal active ingredients.

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