Cas no 885319-49-3 (Ethyl 3-ethyl-1H-pyrazole-5-carboxylate)

Ethyl 3-ethyl-1H-pyrazole-5-carboxylate is a pyrazole-based ester compound with applications in pharmaceutical and agrochemical synthesis. Its structure features a carboxylate group at the 5-position and an ethyl substituent at the 3-position of the pyrazole ring, enhancing its reactivity as an intermediate. The compound is valued for its versatility in heterocyclic chemistry, serving as a precursor for the development of biologically active molecules. Its stability and moderate solubility in organic solvents facilitate its use in multi-step synthetic routes. The ethyl ester moiety also allows for further functionalization, making it a useful building block in medicinal chemistry and material science research.
Ethyl 3-ethyl-1H-pyrazole-5-carboxylate structure
885319-49-3 structure
Product Name:Ethyl 3-ethyl-1H-pyrazole-5-carboxylate
CAS No:885319-49-3
MF:C8H12N2O2
MW:168.193081855774
CID:829559
PubChem ID:8027614
Update Time:2025-06-25

Ethyl 3-ethyl-1H-pyrazole-5-carboxylate Chemical and Physical Properties

Names and Identifiers

    • Ethyl 3-ethyl-1H-pyrazole-5-carboxylate
    • 3-ETHYL-1H-PYRAZOLE-5-CARBOXYLIC ACID ETHYL ESTER
    • CS-0145747
    • 26308-40-7
    • FT-0751065
    • FT-0695582
    • ethyl 5-ethyl-1H-pyrazole-3-carboxylate
    • 5-Ethyl-2H-pyrazole-3-carboxylic acid ethyl ester
    • BBA30840
    • AMY12235
    • SCHEMBL1233899
    • AKOS005144269
    • BS-22162
    • YFONSBZEAHNVCW-UHFFFAOYSA-N
    • ethyl5-ethyl-1H-pyrazole-3-carboxylate
    • 885319-49-3
    • 5-ethyl-1h-pyrazole-3-carboxylic acid ethyl ester
    • MFCD08277223
    • A877271
    • Z255150192
    • DTXSID701217722
    • AKOS003672614
    • 1H-Pyrazole-3-carboxylic acid, 5-ethyl-, ethyl ester
    • 3-ETHYL-1H-PYRAZOLE-5-CARBOXYLICACIDETHYLESTER
    • EN300-60984
    • Inchi: 1S/C8H12N2O2/c1-3-6-5-7(10-9-6)8(11)12-4-2/h5H,3-4H2,1-2H3,(H,9,10)
    • InChI Key: YFONSBZEAHNVCW-UHFFFAOYSA-N
    • SMILES: O(CC)C(C1C=C(CC)NN=1)=O

Computed Properties

  • Exact Mass: 168.09000
  • Monoisotopic Mass: 168.089877630g/mol
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 1
  • Hydrogen Bond Acceptor Count: 3
  • Heavy Atom Count: 12
  • Rotatable Bond Count: 4
  • Complexity: 161
  • 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: 1.6
  • Topological Polar Surface Area: 55?2

Experimental Properties

  • PSA: 54.98000
  • LogP: 1.14880

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Additional information on Ethyl 3-ethyl-1H-pyrazole-5-carboxylate

Ethyl 3-ethyl-1H-pyrazole-5-carboxylate (CAS No. 885319-49-3): A Key Intermediate in Modern Pharmaceutical Research

Ethyl 3-ethyl-1H-pyrazole-5-carboxylate (CAS No. 885319-49-3) is a versatile and highly valuable intermediate in the realm of pharmaceutical chemistry. This compound, characterized by its pyrazole core structure, has garnered significant attention due to its utility in the synthesis of various bioactive molecules. The pyrazole moiety is particularly noteworthy, as it is a prominent scaffold in medicinal chemistry, known for its broad spectrum of biological activities and structural flexibility.

The chemical structure of Ethyl 3-ethyl-1H-pyrazole-5-carboxylate consists of a pyrazole ring substituted with an ethyl group at the 3-position and a carboxylate ester at the 5-position. This configuration makes it an ideal building block for the construction of more complex molecules. The ester functionality, in particular, provides a reactive site that can be readily modified through various chemical transformations, such as hydrolysis to yield a carboxylic acid or transesterification to introduce different alkyl groups.

In recent years, there has been a surge in research focused on developing novel therapeutic agents derived from pyrazole derivatives. The significance of this compound lies in its ability to serve as a precursor for synthesizing molecules with potential applications in treating a wide range of diseases. For instance, pyrazole-based compounds have shown promise in the treatment of inflammatory disorders, infectious diseases, and even certain types of cancer.

One of the most compelling aspects of Ethyl 3-ethyl-1H-pyrazole-5-carboxylate is its role in the development of small-molecule inhibitors. These inhibitors are designed to target specific biological pathways by binding to their corresponding enzymes or receptors. The pyrazole core provides a scaffold that can be fine-tuned to optimize binding affinity and selectivity. This has led to the discovery of several lead compounds that are currently undergoing preclinical evaluation.

The pharmaceutical industry has been particularly interested in leveraging pyrazole derivatives for their anti-inflammatory properties. Compounds such as nonsteroidal anti-inflammatory drug (NSAID) analogs have been synthesized using Ethyl 3-ethyl-1H-pyrazole-5-carboxylate as a key intermediate. These NSAID-like molecules are being explored as potential alternatives to traditional NSAIDs, which are often associated with gastrointestinal side effects.

Moreover, the compound has found applications in the field of antiviral research. Pyrazole derivatives have demonstrated inhibitory activity against various viral enzymes, making them promising candidates for developing new antiviral drugs. The ability to modify the pyrazole ring allows researchers to tailor the molecular structure for optimal antiviral efficacy while minimizing off-target effects.

In addition to its therapeutic potential, Ethyl 3-ethyl-1H-pyrazole-5-carboxylate has been utilized in agrochemical research. Pyrazole-based compounds have shown effectiveness as herbicides and fungicides, offering farmers new tools to protect their crops from pests and diseases. The versatility of this intermediate underscores its importance across multiple sectors of chemical research.

The synthesis of Ethyl 3-ethyl-1H-pyrazole-5-carboxylate typically involves multi-step organic reactions, starting from readily available precursors. One common synthetic route involves the condensation of ethyl acetoacetate with hydrazine hydrate to form 1-hydrazinoethyl acetate, which is then cyclized under acidic conditions to yield ethyl 1H-pyrazole-5-carboxylate. Subsequent alkylation with ethyl iodide provides the desired ethyl 3-ethyl-1H-pyrazole-5-carboxylate.

The purity and quality of Ethyl 3-ethyl-1H-pyrazole-5-carboxylate are crucial for its application in pharmaceutical synthesis. High-purity compounds ensure reliable and reproducible results in subsequent reactions, which is essential for developing new drugs that meet stringent regulatory standards. Analytical techniques such as high-performance liquid chromatography (HPLC) and nuclear magnetic resonance (NMR) spectroscopy are commonly employed to verify the identity and purity of the compound.

The growing interest in sustainable chemistry has also influenced the research surrounding Ethyl 3-ethyl-1H-pyrazole-5-carboxylate. Researchers are exploring green synthetic methods that minimize waste and reduce environmental impact. For example, catalytic processes that utilize biodegradable solvents or renewable feedstocks are being developed to make the synthesis more eco-friendly.

In conclusion, Ethyl 3-ethyl-1H-pyrazole-5-carboxylate (CAS No. 885319-49-3) represents a cornerstone intermediate in modern pharmaceutical research. Its versatility and reactivity make it an indispensable tool for synthesizing bioactive molecules with potential therapeutic applications across various disease areas. As research continues to uncover new uses for this compound, its importance in drug discovery is only expected to grow.

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