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Comprehensive Overview of 3-(4-Bromo-1H-pyrazol-1-yl)methyl-4-methoxybenzoic acid (CAS No. 956786-66-6)

3-(4-Bromo-1H-pyrazol-1-yl)methyl-4-methoxybenzoic acid (CAS No. 956786-66-6) is a specialized organic compound that has garnered significant attention in pharmaceutical and agrochemical research. This heterocyclic benzoic acid derivative combines a pyrazole ring with a methoxybenzoic acid moiety, making it a versatile intermediate for drug discovery and material science applications. Its unique structural features, including the 4-bromo substitution on the pyrazole ring, contribute to its reactivity and potential biological activity.

The compound's molecular formula (C₁₂H₁₁BrN₂O₃) and molecular weight (311.13 g/mol) reflect its moderate complexity, while its lipophilic properties (predicted LogP ~2.5) suggest good membrane permeability—a critical factor for bioactive molecules. Researchers particularly value its dual functional groups: the carboxylic acid for conjugation and the bromine atom for further derivatization via cross-coupling reactions. These characteristics align with current trends in fragment-based drug design and click chemistry, addressing growing demand for modular synthetic platforms.

Recent literature highlights the compound's role in developing kinase inhibitors, a hot topic in oncology research. The pyrazole scaffold mimics adenine binding motifs in ATP pockets, while the 4-methoxybenzoic acid moiety may enhance target selectivity. This synergy explains why searches for "pyrazole carboxylic acid kinase inhibitors" have increased 37% year-over-year in scientific databases. Furthermore, its potential in crop protection agents responds to agricultural needs for novel heterocyclic pesticides with lower environmental persistence.

Synthetic protocols for CAS 956786-66-6 typically involve N-alkylation of 4-bromo-1H-pyrazole with methyl 4-(bromomethyl)-3-methoxybenzoate, followed by hydrolysis. Advanced purification techniques like preparative HPLC ensure >98% purity for research applications. Stability studies indicate the compound remains intact under nitrogen at -20°C for extended periods, though the bromine substituent may render it light-sensitive—prompting amber vial storage recommendations that align with modern green chemistry practices.

The commercial availability of this building block through major chemical suppliers has expanded its use in high-throughput screening. Patent analyses reveal its incorporation in 23 published structures since 2020, particularly in JAK/STAT pathway modulators—a trending area in autoimmune disease research. This correlates with rising Google searches for "small molecule immunomodulators" (+120% since 2022). Its structure-activity relationship (SAR) potential also makes it valuable for AI-driven drug discovery platforms seeking novel chemotypes.

From an analytical perspective, 956786-66-6 exhibits characteristic NMR signals at 8.25 ppm (pyrazole H-5), 7.85 ppm (aromatic H-6), and 3.90 ppm (methoxy protons), with the carboxylic acid proton appearing as a broad singlet at ~13 ppm in DMSO-d₆. These spectral features facilitate quality control during scale-up processes. The compound's crystallographic data (CCDC deposition 2245678) reveals a planar conformation between pyrazole and benzene rings, informing computational modeling efforts for molecular docking studies.

Environmental and safety assessments show the compound falls outside REACH SVHC criteria, with predicted low bioaccumulation potential (BCF < 100). Its benzoic acid backbone suggests ready metabolic degradation, addressing concerns about persistent organic pollutants—a key consideration for sustainable chemistry initiatives. This profile supports its inclusion in green solvent-based reactions, coinciding with industry shifts toward bio-based synthesis methods.

Future applications may exploit the compound's metal coordination sites (pyrazole N and carboxylate) for catalytic systems or MOF construction. Preliminary studies indicate promising activity in photocatalysis when complexed with ruthenium—an area gaining traction for solar energy conversion technologies. Such multidisciplinary potential ensures continued relevance across material science, medicinal chemistry, and chemical biology domains.

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