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Comprehensive Overview of Methyl 4-Chloro-1-Methyl-1H-Pyrazole-5-Carboxylate (CAS 400877-54-5)

Methyl 4-chloro-1-methyl-1H-pyrazole-5-carboxylate (CAS 400877-54-5) is a versatile heterocyclic compound widely utilized in pharmaceutical and agrochemical research. This pyrazole derivative has garnered significant attention due to its unique structural properties and potential applications in drug discovery. With the increasing demand for small molecule inhibitors and bioactive intermediates, this compound has become a focal point in modern synthetic chemistry.

The molecular structure of methyl 4-chloro-1-methyl-1H-pyrazole-5-carboxylate features a chloro-substituted pyrazole ring coupled with a methyl ester group, making it an excellent building block for medicinal chemistry applications. Researchers frequently employ this compound in the synthesis of targeted therapeutics, particularly in the development of kinase inhibitors and anti-inflammatory agents. Its relevance to cancer research and neurodegenerative disease studies aligns with current scientific trends.

In the context of green chemistry and sustainable synthesis, CAS 400877-54-5 has been investigated for its potential in atom-efficient reactions. Recent publications highlight its role in catalyzed coupling reactions, addressing the growing interest in environmentally friendly chemical processes. The compound's stability under various pH conditions makes it suitable for high-throughput screening applications.

From a spectroscopic characterization perspective, methyl 4-chloro-1-methyl-1H-pyrazole-5-carboxylate exhibits distinct NMR signatures and mass spectral patterns that facilitate its identification in complex mixtures. Analytical chemists value these properties for quality control in API manufacturing. The compound's chromatographic behavior has been extensively documented, supporting its use in method development for related pyrazole analogs.

The structure-activity relationship (SAR) studies involving this compound have revealed interesting insights into molecular recognition patterns. Its electron-withdrawing chloro group and hydrogen-bond accepting ester moiety contribute to specific protein-ligand interactions, making it valuable for computer-aided drug design (CADD). These characteristics align with current research priorities in precision medicine and personalized therapeutics.

In material science applications, derivatives of CAS 400877-54-5 have shown promise in organic electronic materials development. The compound's conjugated system and thermal stability make it interesting for optoelectronic applications, particularly in the design of OLED components. This bridges chemistry with cutting-edge energy-efficient technologies.

The synthetic accessibility of methyl 4-chloro-1-methyl-1H-pyrazole-5-carboxylate from commercially available precursors has been optimized through various one-pot synthesis methods. Recent advances in flow chemistry techniques have further improved its production efficiency, addressing industry needs for scalable processes. These developments support its growing use in combinatorial chemistry libraries.

From a regulatory standpoint, proper handling and storage of CAS 400877-54-5 follow standard laboratory safety protocols. While not classified as hazardous under normal conditions, researchers should consult SDS documentation for specific guidance. The compound's stability profile supports its use in GLP-compliant studies and ICH guideline implementations.

Future research directions for this compound include exploration of its biocatalytic transformations and potential in click chemistry applications. The growing interest in metabolite synthesis and prodrug development suggests expanding utility for this versatile intermediate. Its compatibility with microwave-assisted synthesis techniques positions it well for high-efficiency chemical production.

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• 84547-83-1(4-chloro-2-methyl-pyrazole-3-carboxylic acid)
• 124800-34-6(Ethyl 4-chloro-3-ethyl-1-methyl-1H-pyrazole-5-carboxylate)
• 84547-85-3(4-Chloro-1-methyl-1H-pyrazole-3-carboxylic acid)
• 17827-60-0(Methyl 1-methyl-1H-pyrazole-5-carboxylate)
• 128537-47-3(4-Chloro-3-ethyl-1-methyl-1H-pyrazole-5-carboxylic acidethylester)
• 400877-55-6(ethyl 4-chloro-1-methyl-1H-pyrazole-5-carboxylate)
• 98198-65-3(4-chloro-2,5-dimethyl-pyrazole-3-carboxylic acid)