Cas no 512809-13-1 (ethyl 2-(4-bromo-5-methyl-1H-pyrazol-1-yl)acetate)

Ethyl 2-(4-bromo-5-methyl-1H-pyrazol-1-yl)acetate is a brominated pyrazole derivative with the molecular formula C8H11BrN2O2. This compound features a pyrazole core substituted with a bromine atom at the 4-position and a methyl group at the 5-position, further functionalized with an ethoxycarbonylmethyl moiety at the 1-position. Its structural characteristics make it a valuable intermediate in pharmaceutical and agrochemical synthesis, particularly for the development of heterocyclic compounds. The presence of the bromine atom enhances reactivity in cross-coupling reactions, such as Suzuki or Buchwald-Hartwig couplings, facilitating further derivatization. The ester group provides versatility for hydrolysis or transesterification, enabling downstream modifications. This compound is typically used in research settings for constructing biologically active molecules due to its balanced reactivity and stability under standard conditions.
ethyl 2-(4-bromo-5-methyl-1H-pyrazol-1-yl)acetate structure
512809-13-1 structure
Product Name:ethyl 2-(4-bromo-5-methyl-1H-pyrazol-1-yl)acetate
CAS No:512809-13-1
MF:C8H11BrN2O2
MW:247.089141130447
MDL:MFCD03074318
CID:3058752
PubChem ID:4420801
Update Time:2025-07-02

ethyl 2-(4-bromo-5-methyl-1H-pyrazol-1-yl)acetate Chemical and Physical Properties

Names and Identifiers

    • (4-Bromo-5-methyl-pyrazol-1-yl)-acetic acid ethyl ester
    • ethyl 2-(4-bromo-5-methyl-1H-pyrazol-1-yl)acetate
    • MVA80913
    • DB-016483
    • ethyl 2-(4-bromo-5-methylpyrazol-1-yl)acetate
    • AKOS000307921
    • (4-bromo-5-methyl-1h-pyrazol-1-yl) acetate
    • 888-416-6
    • MFCD03074318
    • SCHEMBL20553301
    • G45840
    • EN300-228332
    • AK-968/41170027
    • BBL039627
    • 512809-13-1
    • STK349017
    • ethyl (4-bromo-5-methyl-1H-pyrazol-1-yl)acetate
    • Ethyl2-(4-bromo-5-methyl-1H-pyrazol-1-yl)acetate
    • MDL： MFCD03074318
    • Inchi： 1S/C8H11BrN2O2/c1-3-13-8(12)5-11-6(2)7(9)4-10-11/h4H,3,5H2,1-2H3
    • InChI Key： WKLQKQJGKPYCOY-UHFFFAOYSA-N
    • SMILES： BrC1C=NN(C=1C)CC(=O)OCC

Computed Properties

  • Exact Mass: 246.00039Da
  • Monoisotopic Mass: 246.00039Da
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 0
  • Hydrogen Bond Acceptor Count: 4
  • Heavy Atom Count: 13
  • Rotatable Bond Count: 4
  • Complexity: 189
  • 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: 44.1?2

ethyl 2-(4-bromo-5-methyl-1H-pyrazol-1-yl)acetate Pricemore >>

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ethyl 2-(4-bromo-5-methyl-1H-pyrazol-1-yl)acetate Related Literature

Additional information on ethyl 2-(4-bromo-5-methyl-1H-pyrazol-1-yl)acetate

Comprehensive Overview of Ethyl 2-(4-bromo-5-methyl-1H-pyrazol-1-yl)acetate (CAS No. 512809-13-1)

Ethyl 2-(4-bromo-5-methyl-1H-pyrazol-1-yl)acetate (CAS No. 512809-13-1) is a specialized organic compound widely recognized for its versatile applications in pharmaceutical and agrochemical research. This pyrazole derivative is characterized by its unique molecular structure, featuring a bromine substitution at the 4-position and a methyl group at the 5-position of the pyrazole ring. The compound's ethyl acetate moiety further enhances its reactivity, making it a valuable intermediate in synthetic chemistry.

In recent years, the demand for heterocyclic compounds like ethyl 2-(4-bromo-5-methyl-1H-pyrazol-1-yl)acetate has surged due to their role in developing bioactive molecules. Researchers are particularly interested in its potential as a building block for drug discovery, especially in targeting enzyme inhibitors and receptor modulators. Its CAS No. 512809-13-1 is frequently searched in academic databases, reflecting its growing relevance in medicinal chemistry.

The compound's synthesis typically involves the alkylation of 4-bromo-5-methyl-1H-pyrazole with ethyl chloroacetate, a process optimized for high yield and purity. Analytical techniques such as NMR spectroscopy and HPLC are employed to confirm its structural integrity. Its molecular weight (247.09 g/mol) and solubility in organic solvents like dichloromethane and ethanol make it suitable for diverse experimental conditions.

From an industrial perspective, ethyl 2-(4-bromo-5-methyl-1H-pyrazol-1-yl)acetate aligns with the trend toward sustainable chemistry. Companies are exploring greener synthesis routes, such as catalytic methods, to reduce waste and energy consumption. This focus on eco-friendly processes resonates with global initiatives like the UN Sustainable Development Goals (SDGs), particularly SDG 12 (Responsible Consumption and Production).

Frequently asked questions about this compound include: "What are the applications of pyrazole derivatives in crop protection?" and "How does CAS No. 512809-13-1 compare to other pyrazole-based intermediates?" These queries highlight its dual utility in agrochemical formulations and pharmaceutical synthesis. Additionally, its stability under ambient conditions and compatibility with common reagents are key advantages noted by users.

In conclusion, ethyl 2-(4-bromo-5-methyl-1H-pyrazol-1-yl)acetate (CAS No. 512809-13-1) exemplifies the intersection of innovation and practicality in modern chemistry. Its structural features and adaptability position it as a critical component in advancing life sciences and material research. As interest in tailored heterocycles grows, this compound is poised to remain a focal point in scientific and industrial discussions.

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