Cas no 1339189-40-0 (2-(4-Iodo-pyrazol-1-yl)-butyric acid ethyl ester)

2-(4-Iodo-pyrazol-1-yl)-butyric acid ethyl ester is a pyrazole-derived ester compound featuring an iodine substituent at the 4-position of the pyrazole ring. This structural motif imparts versatility in synthetic applications, particularly as an intermediate in pharmaceutical and agrochemical research. The iodine atom enhances reactivity in cross-coupling reactions, such as Suzuki or Sonogashira couplings, enabling efficient derivatization. The ethyl ester group offers improved solubility in organic solvents, facilitating handling in synthetic workflows. Its well-defined reactivity profile makes it valuable for constructing heterocyclic frameworks or functionalized pyrazole derivatives. The compound's stability under standard storage conditions ensures reliable performance in multi-step synthesis.
2-(4-Iodo-pyrazol-1-yl)-butyric acid ethyl ester structure
1339189-40-0 structure
Product Name:2-(4-Iodo-pyrazol-1-yl)-butyric acid ethyl ester
CAS No:1339189-40-0
MF:C9H13IN2O2
MW:308.116194486618
CID:5178635
Update Time:2025-06-11

2-(4-Iodo-pyrazol-1-yl)-butyric acid ethyl ester Chemical and Physical Properties

Names and Identifiers

    • Ethyl2-(4-iodo-1H-pyrazol-1-yl)butanoate
    • Ethyl 2-(4-iodo-1H-pyrazol-1-yl)butanoate
    • ethyl 2-(4-iodopyrazol-1-yl)butanoate
    • 2-(4-Iodo-pyrazol-1-yl)-butyric acid ethyl ester
    • Inchi: 1S/C9H13IN2O2/c1-3-8(9(13)14-4-2)12-6-7(10)5-11-12/h5-6,8H,3-4H2,1-2H3
    • InChI Key: ZLDCHGTWWZSBJO-UHFFFAOYSA-N
    • SMILES: IC1C=NN(C=1)C(C(=O)OCC)CC

Computed Properties

  • Hydrogen Bond Donor Count: 0
  • Hydrogen Bond Acceptor Count: 3
  • Heavy Atom Count: 14
  • Rotatable Bond Count: 5
  • Complexity: 201
  • XLogP3: 2.2
  • Topological Polar Surface Area: 44.1

2-(4-Iodo-pyrazol-1-yl)-butyric acid ethyl ester Pricemore >>

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Additional information on 2-(4-Iodo-pyrazol-1-yl)-butyric acid ethyl ester

Comprehensive Overview of 2-(4-Iodo-pyrazol-1-yl)-butyric acid ethyl ester (CAS No. 1339189-40-0)

2-(4-Iodo-pyrazol-1-yl)-butyric acid ethyl ester (CAS No. 1339189-40-0) is a specialized organic compound that has garnered significant attention in pharmaceutical and agrochemical research. This ester derivative, characterized by its pyrazole core and iodo substitution, serves as a versatile intermediate in synthetic chemistry. Its unique structural features, including the ethyl ester moiety, make it valuable for designing bioactive molecules targeting enzymes and receptors. Researchers often explore its applications in drug discovery, particularly in modulating kinase inhibitors and anti-inflammatory agents, aligning with current trends in personalized medicine.

The compound’s 4-iodo-pyrazole scaffold is pivotal for cross-coupling reactions, a hotspot in modern organic synthesis. With the rise of click chemistry and catalysis, 1339189-40-0 is frequently employed in palladium-catalyzed transformations, addressing demands for sustainable methodologies. Its butyric acid side chain further enhances solubility, a critical factor in formulation development—a topic trending in AI-driven drug design forums. Users searching for "pyrazole derivatives in medicinal chemistry" or "iodo-compound applications" will find this compound highly relevant.

From a regulatory perspective, 2-(4-Iodo-pyrazol-1-yl)-butyric acid ethyl ester complies with global safety standards, as it is not classified under restricted categories. This ensures its accessibility for academic and industrial labs focusing on green chemistry initiatives. Recent publications highlight its role in proteomics studies, where its mass spectrometry compatibility aids in biomarker identification—a frequently searched topic in bioanalytical research.

In agrochemical contexts, this compound’s potential as a plant growth regulator precursor aligns with searches for "sustainable crop protection." Its stability under physiological conditions makes it a candidate for controlled-release formulations, another trending keyword in precision agriculture. The ethyl ester group’s hydrolysis properties are often discussed in prodrug design forums, reflecting user interest in targeted delivery systems.

Analytical protocols for CAS No. 1339189-40-0 typically involve HPLC and NMR, techniques central to quality control debates. Its spectral data (e.g., 1H-NMR shifts) are widely shared in open-access chemistry databases, catering to the growing demand for reproducible research. As synthetic biologists explore heterocyclic scaffolds, this compound’s structure-activity relationships remain a key discussion point.

To conclude, 2-(4-Iodo-pyrazol-1-yl)-butyric acid ethyl ester exemplifies innovation at the intersection of materials science and life sciences. Its adaptability to high-throughput screening workflows and compatibility with automated synthesis platforms position it as a future-forward solution for challenges in drug development and agrochemical innovation.

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