Cas no 402736-52-1 (3-(4-Bromo-1H-pyrazol-1-yl)methylbenzoic Acid)

3-(4-Bromo-1H-pyrazol-1-yl)methylbenzoic Acid is a brominated pyrazole derivative with a benzoic acid functional group, offering versatile reactivity for synthetic applications. Its structure combines a pyrazole ring, known for its role in medicinal chemistry, with a carboxylate moiety, enabling further derivatization. The 4-bromo substitution enhances its utility as a building block in cross-coupling reactions, such as Suzuki or Buchwald-Hartwig couplings, facilitating the synthesis of complex heterocyclic compounds. The compound's stability and well-defined reactivity make it suitable for pharmaceutical and agrochemical research, particularly in the development of biologically active molecules. Its purity and consistent performance ensure reliable results in organic synthesis and drug discovery workflows.
3-(4-Bromo-1H-pyrazol-1-yl)methylbenzoic Acid structure
402736-52-1 structure
Product Name:3-(4-Bromo-1H-pyrazol-1-yl)methylbenzoic Acid
CAS No:402736-52-1
MF:C11H9BrN2O2
MW:281.105361700058
MDL:MFCD01114892
CID:3057672
PubChem ID:661034
Update Time:2025-10-29

3-(4-Bromo-1H-pyrazol-1-yl)methylbenzoic Acid Chemical and Physical Properties

Names and Identifiers

    • 3-((4-Bromo-1H-pyrazol-1-yl)methyl)benzoic acid
    • 3-(4-Bromo-1H-pyrazol-1-yl)methylbenzoic Acid
    • MDL: MFCD01114892
    • Inchi: 1S/C11H9BrN2O2/c12-10-5-13-14(7-10)6-8-2-1-3-9(4-8)11(15)16/h1-5,7H,6H2,(H,15,16)
    • InChI Key: FLRLBZZSTIBJFM-UHFFFAOYSA-N
    • SMILES: BrC1C=NN(C=1)CC1C=CC=C(C(=O)O)C=1

Computed Properties

  • Hydrogen Bond Donor Count: 1
  • Hydrogen Bond Acceptor Count: 4
  • Heavy Atom Count: 16
  • Rotatable Bond Count: 3

3-(4-Bromo-1H-pyrazol-1-yl)methylbenzoic Acid Security Information

  • Hazardous Material Identification: Xi
  • HazardClass:IRRITANT

3-(4-Bromo-1H-pyrazol-1-yl)methylbenzoic Acid Pricemore >>

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Additional information on 3-(4-Bromo-1H-pyrazol-1-yl)methylbenzoic Acid

Comprehensive Overview of 3-(4-Bromo-1H-pyrazol-1-yl)methylbenzoic Acid (CAS No. 402736-52-1)

3-(4-Bromo-1H-pyrazol-1-yl)methylbenzoic Acid (CAS No. 402736-52-1) is a brominated pyrazole derivative with significant applications in pharmaceutical and agrochemical research. This compound, characterized by its unique molecular structure, has garnered attention for its potential as a building block in the synthesis of bioactive molecules. Researchers are particularly interested in its 4-Bromo-1H-pyrazole moiety, which is known to enhance binding affinity in target-specific interactions. The methylbenzoic acid component further contributes to its solubility and reactivity, making it a versatile intermediate in organic synthesis.

In recent years, the demand for pyrazole-based compounds has surged due to their role in developing novel therapeutics. 3-(4-Bromo-1H-pyrazol-1-yl)methylbenzoic Acid is frequently explored in drug discovery programs targeting inflammation, metabolic disorders, and infectious diseases. Its CAS No. 402736-52-1 is often cited in patents and scientific literature, reflecting its relevance in cutting-edge research. Additionally, the compound's bromine substituent offers opportunities for further functionalization, a feature highly valued in medicinal chemistry.

The synthesis of 3-(4-Bromo-1H-pyrazol-1-yl)methylbenzoic Acid typically involves multi-step reactions, including bromination and coupling processes. Advanced techniques like NMR spectroscopy and HPLC purification are employed to ensure high purity, a critical factor for research applications. With the growing emphasis on green chemistry, efforts are underway to optimize its production using sustainable catalysts and solvents. This aligns with the broader industry trend toward environmentally friendly synthetic routes.

From an industrial perspective, CAS No. 402736-52-1 is often procured by laboratories specializing in custom synthesis. Its methylbenzoic acid scaffold is compatible with automated high-throughput screening platforms, accelerating the identification of lead compounds. The compound's stability under standard storage conditions also makes it a practical choice for long-term research projects. As interest in small-molecule drug development grows, 3-(4-Bromo-1H-pyrazol-1-yl)methylbenzoic Acid is poised to remain a key player in the field.

Beyond pharmaceuticals, pyrazole derivatives like this compound are investigated for their potential in material science. Their ability to form coordination complexes with metals opens doors for applications in catalysis and optoelectronics. Researchers are also examining its structure-activity relationships to design more efficient agrochemicals, addressing global challenges in crop protection. The compound's bromine atom provides a handle for further modifications, enabling tailored properties for specific applications.

In summary, 3-(4-Bromo-1H-pyrazol-1-yl)methylbenzoic Acid (CAS No. 402736-52-1) exemplifies the intersection of chemistry and innovation. Its multifaceted utility underscores its importance in both academic and industrial settings. As research continues to uncover new applications, this compound will likely feature prominently in the next generation of scientific breakthroughs.

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