Cas no 840489-25-0 (1-Methyl-5-(trifluoromethyl)-1H-pyrazole-4-carbonyl chloride)

1-Methyl-5-(trifluoromethyl)-1H-pyrazole-4-carbonyl chloride is a versatile intermediate in organic synthesis, particularly valued for its reactive carbonyl chloride group and trifluoromethyl substitution. The presence of the trifluoromethyl group enhances the compound's lipophilicity and metabolic stability, making it useful in the development of pharmaceuticals and agrochemicals. The pyrazole core provides a rigid heterocyclic scaffold, facilitating the construction of complex molecular architectures. This compound is commonly employed in amidation and esterification reactions, serving as a key building block for active ingredients and specialty chemicals. Its stability under standard handling conditions and high reactivity with nucleophiles make it a practical choice for synthetic applications. Proper storage under inert conditions is recommended to maintain its integrity.
1-Methyl-5-(trifluoromethyl)-1H-pyrazole-4-carbonyl chloride structure
840489-25-0 structure
Product Name:1-Methyl-5-(trifluoromethyl)-1H-pyrazole-4-carbonyl chloride
CAS No:840489-25-0
MF:C6H4ClF3N2O
MW:212.556970596313
CID:1032596
PubChem ID:71464014
Update Time:2025-08-05

1-Methyl-5-(trifluoromethyl)-1H-pyrazole-4-carbonyl chloride Chemical and Physical Properties

Names and Identifiers

    • 1-Methyl-5-(trifluoromethyl)-1H-pyrazole-4-carbonyl chloride
    • 1-methyl-5-(trifluoromethyl)pyrazole-4-carbonyl chloride
    • SCHEMBL939312
    • AKOS016011327
    • 1-Methyl-5-(trifluoromethyl)-1H-pyrazole-4-carbonylchloride
    • DTXSID90855844
    • 1-methyl-5-trifluoromethyl-1H-pyrazole-4-carbonyl chloride
    • FT-0723982
    • 840489-25-0
    • DA-02490
    • STL584814
    • Inchi: 1S/C6H4ClF3N2O/c1-12-4(6(8,9)10)3(2-11-12)5(7)13/h2H,1H3
    • InChI Key: BPTGBMUGXIROPX-UHFFFAOYSA-N
    • SMILES: ClC(C1C=NN(C)C=1C(F)(F)F)=O

Computed Properties

  • Exact Mass: 211.9964249g/mol
  • Monoisotopic Mass: 211.9964249g/mol
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 0
  • Hydrogen Bond Acceptor Count: 3
  • Heavy Atom Count: 13
  • Rotatable Bond Count: 2
  • Complexity: 220
  • 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: 1.7
  • Topological Polar Surface Area: 34.9?2

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Additional information on 1-Methyl-5-(trifluoromethyl)-1H-pyrazole-4-carbonyl chloride

Comprehensive Guide to 1-Methyl-5-(trifluoromethyl)-1H-pyrazole-4-carbonyl chloride (CAS No. 840489-25-0)

1-Methyl-5-(trifluoromethyl)-1H-pyrazole-4-carbonyl chloride (CAS No. 840489-25-0) is a highly versatile heterocyclic compound widely used in pharmaceutical and agrochemical research. This pyrazole derivative is particularly valued for its reactive carbonyl chloride group, which makes it a crucial intermediate in the synthesis of various bioactive molecules. Researchers and manufacturers are increasingly interested in this compound due to its potential applications in drug discovery and material science.

The molecular structure of 1-Methyl-5-(trifluoromethyl)-1H-pyrazole-4-carbonyl chloride features a trifluoromethyl group, which enhances its lipophilicity and metabolic stability – key properties for developing effective pharmaceutical agents. The presence of the carbonyl chloride moiety allows for efficient derivatization, making it a preferred building block in medicinal chemistry. Recent studies highlight its role in creating novel kinase inhibitors and antimicrobial agents, addressing current challenges in antibiotic resistance and targeted cancer therapies.

In the agrochemical sector, 1-Methyl-5-(trifluoromethyl)-1H-pyrazole-4-carbonyl chloride serves as a precursor for developing advanced pesticides and herbicides. The trifluoromethyl group is known to improve the bioavailability and environmental persistence of agrochemicals, making this compound particularly valuable for sustainable crop protection solutions. With the growing demand for eco-friendly agricultural products, researchers are exploring innovative formulations using this pyrazole-based intermediate.

The synthesis of 1-Methyl-5-(trifluoromethyl)-1H-pyrazole-4-carbonyl chloride typically involves multi-step organic reactions, including cyclization and chlorination processes. Advanced purification techniques such as column chromatography and recrystallization ensure high purity levels required for pharmaceutical applications. Analytical methods like HPLC and NMR spectroscopy are routinely employed to verify the compound's structural integrity and purity.

Market trends indicate rising demand for 1-Methyl-5-(trifluoromethyl)-1H-pyrazole-4-carbonyl chloride, particularly in North America and Europe, where pharmaceutical innovation is most active. The compound's CAS No. 840489-25-0 serves as a unique identifier in global chemical databases, facilitating regulatory compliance and supply chain management. Manufacturers are investing in scalable production methods to meet the increasing needs of research institutions and industrial laboratories.

From a safety perspective, proper handling of 1-Methyl-5-(trifluoromethyl)-1H-pyrazole-4-carbonyl chloride requires standard laboratory precautions. While not classified as highly hazardous, its carbonyl chloride functionality warrants careful storage in moisture-free environments to prevent decomposition. Researchers frequently inquire about optimal storage conditions and compatibility with common reagents – questions that reflect the compound's growing importance in synthetic chemistry.

The future outlook for 1-Methyl-5-(trifluoromethyl)-1H-pyrazole-4-carbonyl chloride appears promising, with potential applications extending to materials science and specialty chemicals. Its unique combination of a pyrazole core and trifluoromethyl group offers opportunities for developing novel polymers and electronic materials. As green chemistry principles gain traction, researchers are investigating more sustainable synthetic routes for this valuable intermediate.

For scientists seeking detailed technical specifications of 1-Methyl-5-(trifluoromethyl)-1H-pyrazole-4-carbonyl chloride (CAS No. 840489-25-0), comprehensive analytical data including spectroscopic profiles and chromatographic purity information are typically available from specialty chemical suppliers. The compound's growing prominence in peer-reviewed literature underscores its significance in modern chemical research and development.

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