Cas no 116344-16-2 (5-Ethyl-1-phenyl-1H-pyrazole-4-carboxylic Acid)

5-Ethyl-1-phenyl-1H-pyrazole-4-carboxylic acid is a pyrazole-based carboxylic acid derivative with significant utility in organic synthesis and pharmaceutical research. Its structure features an ethyl substituent at the 5-position and a phenyl group at the 1-position, contributing to its versatility as a building block for heterocyclic compounds. The carboxylic acid functional group enables further derivatization, making it valuable for the development of active pharmaceutical intermediates (APIs) and agrochemicals. Its well-defined molecular framework ensures consistent reactivity, facilitating applications in medicinal chemistry, particularly in the design of enzyme inhibitors and bioactive molecules. The compound is characterized by high purity and stability, ensuring reliable performance in synthetic workflows.
5-Ethyl-1-phenyl-1H-pyrazole-4-carboxylic Acid structure
116344-16-2 structure
Product Name:5-Ethyl-1-phenyl-1H-pyrazole-4-carboxylic Acid
CAS No:116344-16-2
MF:C12H12N2O2
MW:216.235882759094
MDL:MFCD09971441
CID:2614513
PubChem ID:8078883
Update Time:2025-05-26

5-Ethyl-1-phenyl-1H-pyrazole-4-carboxylic Acid Chemical and Physical Properties

Names and Identifiers

    • 5-ethyl-1-phenylpyrazole-4-carboxylic acid
    • AKOS009175153
    • BDBM50634281
    • CHEMBL5393788
    • 5-ethyl-1-phenyl-1H-pyrazole-4-carboxylic acid
    • 5-ethyl-1-phenyl-1H-pyrazole-4-carboxylicacid
    • 116344-16-2
    • Z320118386
    • DB-169012
    • EN300-31265
    • DTXSID30429063
    • G24846
    • SCHEMBL1905624
    • VFLMYSWXEOLIOB-UHFFFAOYSA-N
    • CS-0245867
    • 1H-Pyrazole-4-carboxylic acid, 5-ethyl-1-phenyl-
    • 5-Ethyl-1-phenyl-1H-pyrazole-4-carboxylic Acid
    • MDL: MFCD09971441
    • Inchi: 1S/C12H12N2O2/c1-2-11-10(12(15)16)8-13-14(11)9-6-4-3-5-7-9/h3-8H,2H2,1H3,(H,15,16)
    • InChI Key: VFLMYSWXEOLIOB-UHFFFAOYSA-N
    • SMILES: OC(C1C=NN(C2C=CC=CC=2)C=1CC)=O

Computed Properties

  • Exact Mass: 216.089877630Da
  • Monoisotopic Mass: 216.089877630Da
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 1
  • Hydrogen Bond Acceptor Count: 3
  • Heavy Atom Count: 16
  • Rotatable Bond Count: 3
  • Complexity: 251
  • 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: 2.3
  • Topological Polar Surface Area: 55.1?2

5-Ethyl-1-phenyl-1H-pyrazole-4-carboxylic Acid Security Information

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Additional information on 5-Ethyl-1-phenyl-1H-pyrazole-4-carboxylic Acid

Comprehensive Overview of 5-Ethyl-1-phenyl-1H-pyrazole-4-carboxylic Acid (CAS No. 116344-16-2)

5-Ethyl-1-phenyl-1H-pyrazole-4-carboxylic Acid (CAS No. 116344-16-2) is a specialized organic compound belonging to the pyrazole carboxylic acid family. Its unique molecular structure, featuring an ethyl group at the 5-position and a phenyl ring at the 1-position, makes it a valuable intermediate in pharmaceutical and agrochemical research. The compound's carboxylic acid functional group further enhances its reactivity, enabling diverse synthetic applications.

In recent years, the demand for pyrazole derivatives has surged due to their broad biological activities, including anti-inflammatory, antimicrobial, and anticancer properties. Researchers are particularly interested in 5-Ethyl-1-phenyl-1H-pyrazole-4-carboxylic Acid for its potential role in drug discovery, especially in designing small-molecule inhibitors targeting enzymes like COX-2 or kinases. Its structural versatility allows for easy modification, making it a hotspot in medicinal chemistry.

The synthesis of CAS 116344-16-2 typically involves condensation reactions between ethyl acetoacetate and phenylhydrazine, followed by oxidation to introduce the carboxylic acid moiety. Advanced purification techniques like column chromatography or recrystallization ensure high purity, which is critical for research applications. Analytical methods such as HPLC and NMR spectroscopy are employed to confirm its identity and assess quality.

From an industrial perspective, 5-Ethyl-1-phenyl-1H-pyrazole-4-carboxylic Acid aligns with the growing trend of green chemistry. Manufacturers are exploring solvent-free or water-based synthesis routes to minimize environmental impact. This resonates with the sustainability-driven preferences of modern consumers and aligns with regulatory frameworks like REACH.

Frequently asked questions about this compound include: "What are the applications of pyrazole-4-carboxylic acids?", "How to optimize the yield of CAS 116344-16-2?", and "Is this compound compatible with peptide coupling reagents?". These queries reflect its relevance in organic synthesis and bioconjugation workflows. Notably, its logP value and solubility profile are also key considerations for formulators.

In summary, 5-Ethyl-1-phenyl-1H-pyrazole-4-carboxylic Acid exemplifies the intersection of structural innovation and practical utility in fine chemicals. As research into heterocyclic compounds expands, this molecule is poised to play a pivotal role in developing next-generation therapeutics and functional materials.

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