Cas no 1187931-80-1 (5-tert-Butyl-2-(3-fluoro-phenyl)-2H-pyrazol-3-ylamine hydrochloride)

5-tert-Butyl-2-(3-fluoro-phenyl)-2H-pyrazol-3-ylamine hydrochloride is a pyrazole derivative with a tert-butyl substituent and a 3-fluorophenyl group at the 2-position. The hydrochloride salt enhances its stability and solubility, making it suitable for pharmaceutical and chemical research applications. The presence of the fluorine atom and tert-butyl group may influence its electronic and steric properties, potentially improving binding affinity in medicinal chemistry contexts. This compound is of interest as a synthetic intermediate or scaffold for developing biologically active molecules, particularly in kinase inhibition or receptor modulation studies. Its well-defined structure allows for precise modifications in drug discovery programs.
5-tert-Butyl-2-(3-fluoro-phenyl)-2H-pyrazol-3-ylamine hydrochloride structure
1187931-80-1 structure
Product Name:5-tert-Butyl-2-(3-fluoro-phenyl)-2H-pyrazol-3-ylamine hydrochloride
CAS No:1187931-80-1
MF:C13H17ClFN3
MW:269.745585203171
MDL:MFCD11858496
CID:2604108
PubChem ID:53408334
Update Time:2025-10-27

5-tert-Butyl-2-(3-fluoro-phenyl)-2H-pyrazol-3-ylamine hydrochloride Chemical and Physical Properties

Names and Identifiers

    • 5-tert-Butyl-2-(3-fluoro-phenyl)-2H-pyrazol-3-ylamine hydrochloride
    • MFCD11858496
    • SB31446
    • 3-(tert-Butyl)-1-(3-fluorophenyl)-1H-pyrazol-5-amine hydrochloride
    • 1187931-80-1
    • 5-t-Butyl-2-(3-fluoro-phenyl)-2H-pyrazol-3-ylamine hydrochloride
    • CS-0340314
    • 3-(tert-Butyl)-1-(3-fluorophenyl)-1H-pyrazol-5-aminehydrochloride
    • 3-tert-butyl-1-(3-fluorophenyl)-1H-pyrazol-5-amine hydrochloride
    • DB-150972
    • MDL: MFCD11858496
    • Inchi: 1S/C13H16FN3.ClH/c1-13(2,3)11-8-12(15)17(16-11)10-6-4-5-9(14)7-10;/h4-8H,15H2,1-3H3;1H
    • InChI Key: AVWWSWOKYPVXAE-UHFFFAOYSA-N
    • SMILES: Cl.FC1=CC=CC(=C1)N1C(=CC(C(C)(C)C)=N1)N

Computed Properties

  • Exact Mass: 269.1095034Da
  • Monoisotopic Mass: 269.1095034Da
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 1
  • Hydrogen Bond Acceptor Count: 3
  • Heavy Atom Count: 18
  • Rotatable Bond Count: 2
  • Complexity: 264
  • Covalently-Bonded Unit Count: 2
  • Defined Atom Stereocenter Count: 0
  • Undefined Atom Stereocenter Count : 0
  • Defined Bond Stereocenter Count: 0
  • Undefined Bond Stereocenter Count: 0
  • Topological Polar Surface Area: 43.8?2

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Additional information on 5-tert-Butyl-2-(3-fluoro-phenyl)-2H-pyrazol-3-ylamine hydrochloride

Comprehensive Overview of 5-tert-Butyl-2-(3-fluoro-phenyl)-2H-pyrazol-3-ylamine hydrochloride (CAS No. 1187931-80-1)

5-tert-Butyl-2-(3-fluoro-phenyl)-2H-pyrazol-3-ylamine hydrochloride (CAS No. 1187931-80-1) is a specialized chemical compound that has garnered significant attention in pharmaceutical and agrochemical research. This compound, characterized by its unique pyrazole core and tert-butyl substitution, is widely studied for its potential applications in drug discovery and material science. Its molecular structure, featuring a 3-fluoro-phenyl group, contributes to its distinct chemical properties, making it a valuable intermediate in synthetic chemistry.

In recent years, the demand for fluorinated compounds like 5-tert-Butyl-2-(3-fluoro-phenyl)-2H-pyrazol-3-ylamine hydrochloride has surged due to their enhanced bioavailability and metabolic stability. Researchers are particularly interested in its role as a building block for designing novel small-molecule inhibitors, which are critical in targeting specific enzymes or receptors. The compound's hydrochloride salt form further improves its solubility, facilitating its use in various experimental protocols.

The synthesis of 5-tert-Butyl-2-(3-fluoro-phenyl)-2H-pyrazol-3-ylamine hydrochloride involves multi-step organic reactions, often starting from readily available aryl hydrazines and β-keto esters. Its CAS No. 1187931-80-1 serves as a unique identifier in chemical databases, ensuring accurate referencing in patents and scientific literature. This compound is frequently discussed in forums focusing on medicinal chemistry and structure-activity relationships (SAR), where its pharmacophore features are analyzed for optimizing drug candidates.

From an industrial perspective, 5-tert-Butyl-2-(3-fluoro-phenyl)-2H-pyrazol-3-ylamine hydrochloride is often highlighted in discussions about green chemistry and sustainable synthesis. Innovations in catalytic methods and solvent-free reactions have been explored to minimize environmental impact while maintaining high yields. These advancements align with the growing emphasis on eco-friendly manufacturing practices, a topic frequently searched by professionals in the field.

Analytical techniques such as HPLC, NMR spectroscopy, and mass spectrometry are routinely employed to characterize 5-tert-Butyl-2-(3-fluoro-phenyl)-2H-pyrazol-3-ylamine hydrochloride. Its purity and stability under various conditions are critical parameters for researchers, especially those investigating its potential in high-throughput screening assays. The compound's compatibility with automated synthesis platforms further enhances its utility in modern drug discovery workflows.

In conclusion, 5-tert-Butyl-2-(3-fluoro-phenyl)-2H-pyrazol-3-ylamine hydrochloride (CAS No. 1187931-80-1) represents a versatile and highly studied compound in contemporary chemical research. Its applications span from pharmaceutical intermediates to agrochemical precursors, reflecting its broad relevance. As the scientific community continues to explore its potential, this compound remains a focal point in discussions about innovation and sustainability in chemical synthesis.

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