Cas no 863305-84-4 (1-5-Chloro-1-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl-1-ethanone)

1-5-Chloro-1-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl-1-ethanone is a fluorinated pyrazole derivative with notable applications in pharmaceutical and agrochemical research. Its structure, featuring a chloro and trifluoromethyl substituent, enhances reactivity and stability, making it a valuable intermediate in synthetic chemistry. The compound’s electron-withdrawing groups contribute to its utility in cross-coupling reactions and heterocyclic synthesis. Its high purity and well-defined molecular architecture ensure consistent performance in complex organic transformations. Researchers favor this compound for its versatility in constructing biologically active molecules, particularly in the development of herbicides and pharmaceuticals. Proper handling and storage are recommended due to its reactive functional groups.
1-5-Chloro-1-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl-1-ethanone structure
863305-84-4 structure
Product Name:1-5-Chloro-1-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl-1-ethanone
CAS No:863305-84-4
MF:C7H6ClF3N2O
MW:226.583550930023
MDL:MFCD04117795
CID:3061119
PubChem ID:2783021
Update Time:2025-06-13

1-5-Chloro-1-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl-1-ethanone Chemical and Physical Properties

Names and Identifiers

    • 1-(5-Chloro-1-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl)ethanone
    • 1-(5-Chloro-1-methyl-3-trifluoromethyl-1H-pyrazol- 4-yl)-ethanone
    • 1-[5-chloro-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]ethanone
    • MFCD04117795
    • BPSZCXREHPDTAJ-UHFFFAOYSA-N
    • 863305-84-4
    • EN300-1930998
    • AKOS005070100
    • SCHEMBL8261356
    • DTXSID801167207
    • 1-[5-Chloro-1-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]ethanone
    • 2X-0704
    • 1-[5-Chloro-1-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]-1-ethanone
    • 1-(5-Chloro-1-methyl-3-(trifluoromethyl)-1h-pyrazol-4-yl)ethan-1-one
    • 1-[5-Chloro-1-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]ethan-1-one
    • CS-0272054
    • 1-5-Chloro-1-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl-1-ethanone
    • MDL: MFCD04117795
    • Inchi: 1S/C7H6ClF3N2O/c1-3(14)4-5(7(9,10)11)12-13(2)6(4)8/h1-2H3
    • InChI Key: BPSZCXREHPDTAJ-UHFFFAOYSA-N
    • SMILES: ClC1=C(C(C)=O)C(C(F)(F)F)=NN1C

Computed Properties

  • Exact Mass: 226.0120750Da
  • Monoisotopic Mass: 226.0120750Da
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 0
  • Hydrogen Bond Acceptor Count: 3
  • Heavy Atom Count: 14
  • Rotatable Bond Count: 2
  • Complexity: 246
  • Covalently-Bonded Unit Count: 1
  • Defined Atom Stereocenter Count: 0
  • Undefined Atom Stereocenter Count : 0
  • Defined Bond Stereocenter Count: 0
  • Undefined Bond Stereocenter Count: 0
  • XLogP3: 1.8
  • Topological Polar Surface Area: 34.9?2

1-5-Chloro-1-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl-1-ethanone Security Information

  • Hazardous Material Identification: Xi
  • HazardClass:IRRITANT

1-5-Chloro-1-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl-1-ethanone Pricemore >>

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abcr
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1-5-Chloro-1-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl-1-ethanone Related Literature

Additional information on 1-5-Chloro-1-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl-1-ethanone

Comprehensive Overview of 1-5-Chloro-1-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl-1-ethanone (CAS No. 863305-84-4)

The compound 1-5-Chloro-1-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl-1-ethanone (CAS No. 863305-84-4) is a highly specialized chemical entity with significant applications in modern organic synthesis and pharmaceutical research. Its unique structural features, including the trifluoromethyl group and pyrazole ring, make it a valuable intermediate for developing bioactive molecules. Researchers and industry professionals frequently search for this compound due to its relevance in drug discovery, agrochemical formulations, and material science innovations.

In recent years, the demand for fluorinated pyrazole derivatives has surged, driven by their enhanced metabolic stability and lipophilicity in drug design. The presence of the chloro and trifluoromethyl substituents in this compound aligns with current trends favoring halogenated motifs in medicinal chemistry. Searches for "CAS 863305-84-4 suppliers" or "1-5-Chloro-1-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl-1-ethanone synthesis" reflect growing interest in scalable production methods and cost-effective sourcing.

From a synthetic perspective, this compound serves as a versatile building block for constructing heterocyclic frameworks. Its pyrazole-4-yl-ethanone backbone is particularly useful in Pd-catalyzed cross-coupling reactions, a hotspot in catalytic chemistry. Online queries like "pyrazole derivatives in drug discovery" or "trifluoromethyl group applications" underscore its interdisciplinary importance. Analytical techniques such as NMR, HPLC, and LC-MS are commonly employed to characterize its purity, a topic frequently searched alongside "CAS 863305-84-4 analytical data."

Environmental and regulatory considerations are also pivotal. While not classified as hazardous, proper handling protocols for halogenated compounds are often queried (e.g., "safe storage of fluorinated pyrazoles"). The compound’s stability under various pH conditions and thermal profiles is another area of interest, particularly for formulation scientists searching for "compatibility of pyrazole derivatives with excipients."

Innovations in green chemistry have further spotlighted this compound. Researchers exploring "solvent-free synthesis of pyrazole ketones" or "catalytic reduction of halogenated intermediates" find 1-5-Chloro-1-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl-1-ethanone a compelling case study. Its role in photoredox catalysis and flow chemistry—topics trending in AI-driven literature analysis—adds to its scientific appeal.

In summary, CAS 863305-84-4 exemplifies the convergence of synthetic utility and industrial demand. Its keyword-rich profile—from "pyrazole-based scaffolds" to "trifluoromethylated building blocks"—ensures visibility in both academic and commercial search engines, making this overview a timely resource for stakeholders across chemical sectors.

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