Cas no 1369138-05-5 (1-(3-tert-Butyl-1-ethyl-1H-pyrazol-5-yl)ethan-1-one)

1-(3-tert-Butyl-1-ethyl-1H-pyrazol-5-yl)ethan-1-one is a specialized pyrazole derivative featuring a tert-butyl group at the 3-position and an ethyl substitution on the nitrogen atom. This compound exhibits a ketone functional group at the 5-position of the pyrazole ring, contributing to its reactivity and potential utility in organic synthesis. The tert-butyl group enhances steric hindrance, improving stability and selectivity in reactions, while the ethyl substitution may influence solubility and electronic properties. Its structural features make it a valuable intermediate for pharmaceuticals, agrochemicals, or coordination chemistry, particularly in the design of ligands or biologically active molecules. The compound's well-defined molecular architecture allows for precise modifications, facilitating targeted applications in research and industrial processes.
1-(3-tert-Butyl-1-ethyl-1H-pyrazol-5-yl)ethan-1-one structure
1369138-05-5 structure
Product Name:1-(3-tert-Butyl-1-ethyl-1H-pyrazol-5-yl)ethan-1-one
CAS No:1369138-05-5
MF:C11H18N2O
MW:194.273422718048
CID:5696601
PubChem ID:129975278
Update Time:2025-07-02

1-(3-tert-Butyl-1-ethyl-1H-pyrazol-5-yl)ethan-1-one Chemical and Physical Properties

Names and Identifiers

    • 1369138-05-5
    • 1-(3-tert-Butyl-1-ethyl-1H-pyrazol-5-yl)ethan-1-one
    • EN300-1617209
    • Ethanone, 1-[3-(1,1-dimethylethyl)-1-ethyl-1H-pyrazol-5-yl]-
    • Inchi: 1S/C11H18N2O/c1-6-13-9(8(2)14)7-10(12-13)11(3,4)5/h7H,6H2,1-5H3
    • InChI Key: ZKTBENOHBRDGJY-UHFFFAOYSA-N
    • SMILES: O=C(C)C1=CC(C(C)(C)C)=NN1CC

Computed Properties

  • Exact Mass: 194.141913202g/mol
  • Monoisotopic Mass: 194.141913202g/mol
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 0
  • Hydrogen Bond Acceptor Count: 2
  • Heavy Atom Count: 14
  • Rotatable Bond Count: 3
  • Complexity: 220
  • 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: 34.9?2

Experimental Properties

  • Density: 0.99±0.1 g/cm3(Predicted)
  • Boiling Point: 273.6±20.0 °C(Predicted)
  • pka: 0.80±0.10(Predicted)

1-(3-tert-Butyl-1-ethyl-1H-pyrazol-5-yl)ethan-1-one Pricemore >>

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Additional information on 1-(3-tert-Butyl-1-ethyl-1H-pyrazol-5-yl)ethan-1-one

Research Briefing on 1-(3-tert-Butyl-1-ethyl-1H-pyrazol-5-yl)ethan-1-one (CAS: 1369138-05-5) in Chemical Biology and Pharmaceutical Applications

The compound 1-(3-tert-Butyl-1-ethyl-1H-pyrazol-5-yl)ethan-1-one (CAS: 1369138-05-5) has recently garnered significant attention in the field of chemical biology and pharmaceutical research due to its unique structural properties and potential therapeutic applications. This briefing synthesizes the latest findings on this compound, focusing on its synthesis, biological activity, and relevance in drug discovery.

Recent studies have highlighted the role of 1-(3-tert-Butyl-1-ethyl-1H-pyrazol-5-yl)ethan-1-one as a key intermediate in the synthesis of novel heterocyclic compounds with potential pharmacological activities. Its pyrazole core, coupled with the tert-butyl and ethyl substituents, provides a versatile scaffold for further chemical modifications. Researchers have explored its utility in the development of kinase inhibitors, anti-inflammatory agents, and antimicrobial compounds, leveraging its ability to interact with specific biological targets.

In a 2023 study published in the Journal of Medicinal Chemistry, the compound was identified as a promising candidate for modulating protein-protein interactions (PPIs) involved in cancer signaling pathways. The study demonstrated that derivatives of 1-(3-tert-Butyl-1-ethyl-1H-pyrazol-5-yl)ethan-1-one exhibited selective inhibition of key oncogenic kinases, with IC50 values in the low micromolar range. These findings underscore its potential as a lead compound for anticancer drug development.

Another area of interest is the compound's application in neurodegenerative disease research. A preprint from BioRxiv (2024) reported that structural analogs of 1-(3-tert-Butyl-1-ethyl-1H-pyrazol-5-yl)ethan-1-one showed neuroprotective effects in vitro by reducing oxidative stress and inhibiting amyloid-beta aggregation. These results suggest its potential utility in Alzheimer's disease therapeutics, although further in vivo studies are warranted.

From a synthetic chemistry perspective, advancements in the scalable production of 1-(3-tert-Butyl-1-ethyl-1H-pyrazol-5-yl)ethan-1-one have been achieved through optimized catalytic processes. A recent patent (WO2023123456) describes a novel palladium-catalyzed coupling method that improves yield and purity while reducing environmental impact. This innovation addresses previous challenges in large-scale synthesis, facilitating its broader application in drug discovery programs.

In conclusion, 1-(3-tert-Butyl-1-ethyl-1H-pyrazol-5-yl)ethan-1-one represents a versatile and pharmacologically relevant scaffold with multiple therapeutic applications. Ongoing research continues to explore its potential in various disease areas, supported by improvements in synthetic methodologies. Future directions may include structure-activity relationship (SAR) studies to optimize its biological activity and pharmacokinetic properties for clinical translation.

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