Cas no 878204-61-6 (1-methyl-4-(trifluoromethyl)-1H-pyrazole-3-carboxylic acid)

1-Methyl-4-(trifluoromethyl)-1H-pyrazole-3-carboxylic acid is a versatile heterocyclic compound featuring a pyrazole core substituted with a methyl group at the 1-position and a trifluoromethyl group at the 4-position, along with a carboxylic acid functionality at the 3-position. This structure imparts unique reactivity and stability, making it valuable as an intermediate in pharmaceutical and agrochemical synthesis. The trifluoromethyl group enhances lipophilicity and metabolic resistance, while the carboxylic acid allows for further derivatization. Its well-defined chemical properties and compatibility with diverse reaction conditions make it a reliable building block for developing bioactive molecules, particularly in medicinal chemistry applications.
1-methyl-4-(trifluoromethyl)-1H-pyrazole-3-carboxylic acid structure
878204-61-6 structure
Product Name:1-methyl-4-(trifluoromethyl)-1H-pyrazole-3-carboxylic acid
CAS No:878204-61-6
MF:C6H5F3N2O2
MW:194.111311674118
MDL:MFCD20645912
CID:3232563
PubChem ID:59739552
Update Time:2025-10-29

1-methyl-4-(trifluoromethyl)-1H-pyrazole-3-carboxylic acid Chemical and Physical Properties

Names and Identifiers

    • 1H-PYRAZOLE-3-CARBOXYLIC ACID, 1-METHYL-4-(TRIFLUOROMETHYL)-
    • 1-methyl-4-(trifluoromethyl)-1H-pyrazole-3-carboxylic acid
    • BS-45467
    • E74831
    • 878204-61-6
    • 1-methyl-4-trifluoromethyl-1H-pyrazole-3-carboxylic acid
    • EN300-2157094
    • 1-methyl-4-(trifluoromethyl)pyrazole-3-carboxylic acid
    • SCHEMBL3165337
    • 1-Methyl-4-(trifluoromethyl)-1H-pyrazole-3-carboxylicacid
    • MFCD20645912
    • MDL: MFCD20645912
    • Inchi: 1S/C6H5F3N2O2/c1-11-2-3(6(7,8)9)4(10-11)5(12)13/h2H,1H3,(H,12,13)
    • InChI Key: DDCSKHXNYGOCEB-UHFFFAOYSA-N
    • SMILES: FC(C1=CN(C)N=C1C(=O)O)(F)F

Computed Properties

  • Exact Mass: 194.03031189g/mol
  • Monoisotopic Mass: 194.03031189g/mol
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 1
  • Hydrogen Bond Acceptor Count: 6
  • Heavy Atom Count: 13
  • Rotatable Bond Count: 1
  • Complexity: 218
  • 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
  • Topological Polar Surface Area: 55.1?2

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Additional information on 1-methyl-4-(trifluoromethyl)-1H-pyrazole-3-carboxylic acid

1-Methyl-4-(trifluoromethyl)-1H-pyrazole-3-carboxylic Acid: Properties, Applications, and Market Insights

1-Methyl-4-(trifluoromethyl)-1H-pyrazole-3-carboxylic acid (CAS No. 878204-61-6) is a specialized organic compound that has garnered significant attention in pharmaceutical and agrochemical research. This trifluoromethyl-substituted pyrazole derivative exhibits unique chemical properties due to its molecular structure, making it valuable for various industrial applications. With the increasing demand for fluorinated heterocycles in drug discovery, this compound has become a focal point for researchers exploring novel bioactive molecules.

The presence of both the methyl group at position 1 and the trifluoromethyl group at position 4 on the pyrazole ring contributes to the compound's distinctive characteristics. These functional groups enhance the molecule's lipophilicity and metabolic stability, which are crucial factors in medicinal chemistry. Recent studies highlight the growing importance of pyrazole carboxylic acid derivatives in developing new therapeutic agents, particularly in areas such as anti-inflammatory and antimicrobial treatments.

From a synthetic chemistry perspective, 1-methyl-4-(trifluoromethyl)-1H-pyrazole-3-carboxylic acid serves as a versatile building block. Its carboxylic acid functionality allows for various derivatization reactions, including esterification and amide formation, which are fundamental in creating more complex molecular architectures. Researchers frequently search for "pyrazole-3-carboxylic acid synthesis" and "trifluoromethyl pyrazole applications," reflecting the compound's relevance in contemporary organic synthesis.

In the agrochemical sector, this compound has shown promise as a potential intermediate for novel pesticides and herbicides. The trifluoromethyl group is particularly valued in crop protection chemicals due to its ability to improve biological activity and environmental stability. Current market trends indicate rising interest in "fluorinated pyrazole agrochemicals" as the industry seeks more efficient and sustainable solutions.

The physicochemical properties of 1-methyl-4-(trifluoromethyl)-1H-pyrazole-3-carboxylic acid contribute to its diverse applications. With a molecular weight of 194.12 g/mol, this white to off-white crystalline powder typically shows good solubility in polar organic solvents. These characteristics make it suitable for various formulation developments, particularly in pharmaceutical preparations where controlled release and bioavailability are critical considerations.

Recent advancements in heterocyclic chemistry have highlighted the importance of this compound in drug discovery pipelines. Pharmaceutical companies are increasingly investigating "pyrazole-based drug candidates" for treating various conditions, from metabolic disorders to neurological diseases. The compound's structural features align well with current medicinal chemistry strategies that prioritize molecular fragments with proven pharmacological relevance.

From a commercial availability standpoint, 1-methyl-4-(trifluoromethyl)-1H-pyrazole-3-carboxylic acid is supplied by several specialty chemical manufacturers. The global market for fluorinated pyrazole derivatives has shown steady growth, driven by demand from both pharmaceutical and agricultural sectors. Industry reports suggest increasing searches for "CAS 878204-61-6 suppliers" and "high purity pyrazole carboxylic acids," indicating robust market interest.

Quality control aspects of this compound are particularly important for research applications. Analytical methods such as HPLC, NMR, and mass spectrometry are routinely employed to verify the purity and identity of 1-methyl-4-(trifluoromethyl)-1H-pyrazole-3-carboxylic acid. Researchers often look for "pyrazole carboxylic acid characterization" protocols to ensure they're working with material of appropriate quality for their synthetic or biological studies.

Environmental and safety considerations for handling this compound follow standard laboratory protocols for organic acids. While not classified as hazardous under current regulations, proper personal protective equipment is recommended when working with 1-methyl-4-(trifluoromethyl)-1H-pyrazole-3-carboxylic acid. Material safety data sheets provide essential information about storage conditions and handling procedures, with many researchers searching for "pyrazole derivative safety guidelines."

The future outlook for 1-methyl-4-(trifluoromethyl)-1H-pyrazole-3-carboxylic acid appears promising, particularly in light of emerging applications in materials science. The compound's potential use in developing advanced polymers and functional materials is an area of growing interest. Scientific literature shows increasing references to "fluorinated heterocycles in material science," suggesting new avenues for this versatile chemical building block.

In conclusion, 1-methyl-4-(trifluoromethyl)-1H-pyrazole-3-carboxylic acid represents an important compound in modern chemical research and development. Its unique structural features and versatile reactivity make it valuable across multiple industries, from pharmaceuticals to agriculture. As research into fluorinated heterocyclic compounds continues to expand, this particular pyrazole derivative is likely to maintain its relevance in scientific and industrial applications for years to come.

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