Cas no 1247686-86-7 (1-(3,3-Dimethylbutyl)-1h-pyrazol-3-amine)

1-(3,3-Dimethylbutyl)-1H-pyrazol-3-amine is a pyrazole derivative featuring a 3,3-dimethylbutyl substituent at the nitrogen position. This compound is of interest in organic synthesis and pharmaceutical research due to its structural versatility and potential as a building block for bioactive molecules. The presence of the amine group at the 3-position of the pyrazole ring enhances its reactivity, enabling further functionalization. The 3,3-dimethylbutyl moiety contributes to increased lipophilicity, which may improve membrane permeability in drug design applications. Its well-defined molecular structure allows for precise modifications, making it a valuable intermediate in the development of specialized compounds. The compound is typically handled under controlled conditions due to its reactive nature.
1-(3,3-Dimethylbutyl)-1h-pyrazol-3-amine structure
1247686-86-7 structure
Product Name:1-(3,3-Dimethylbutyl)-1h-pyrazol-3-amine
CAS No:1247686-86-7
MF:C9H17N3
MW:167.251381635666
CID:5712547
PubChem ID:61481287
Update Time:2025-06-10

1-(3,3-Dimethylbutyl)-1h-pyrazol-3-amine Chemical and Physical Properties

Names and Identifiers

    • 1-(3,3-DIMETHYLBUTYL)-1H-PYRAZOL-3-AMINE
    • AKOS010742256
    • EN300-1106227
    • 1247686-86-7
    • 1H-Pyrazol-3-amine, 1-(3,3-dimethylbutyl)-
    • 1-(3,3-Dimethylbutyl)-1h-pyrazol-3-amine
    • Inchi: 1S/C9H17N3/c1-9(2,3)5-7-12-6-4-8(10)11-12/h4,6H,5,7H2,1-3H3,(H2,10,11)
    • InChI Key: WPCRWIGHJKBFHT-UHFFFAOYSA-N
    • SMILES: N1(C=CC(N)=N1)CCC(C)(C)C

Computed Properties

  • Exact Mass: 167.142247555g/mol
  • Monoisotopic Mass: 167.142247555g/mol
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 1
  • Hydrogen Bond Acceptor Count: 2
  • Heavy Atom Count: 12
  • Rotatable Bond Count: 3
  • Complexity: 139
  • 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: 1.9
  • Topological Polar Surface Area: 43.8?2

Experimental Properties

  • Density: 1.02±0.1 g/cm3(Predicted)
  • Boiling Point: 282.2±13.0 °C(Predicted)
  • pka: 4.01±0.10(Predicted)

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Additional information on 1-(3,3-Dimethylbutyl)-1h-pyrazol-3-amine

Introduction to 1-(3,3-Dimethylbutyl)-1H-pyrazol-3-amine (CAS No. 1247686-86-7)

1-(3,3-Dimethylbutyl)-1H-pyrazol-3-amine is a significant compound in the field of pharmaceutical chemistry, characterized by its unique structural and functional properties. This compound, identified by the CAS number 1247686-86-7, has garnered attention due to its potential applications in drug development and medicinal chemistry. The molecular structure of this pyrazole derivative incorporates a bulky tertiary butyl group, which influences its chemical reactivity and pharmacological behavior.

The< strong>1-(3,3-Dimethylbutyl)-1H-pyrazol-3-amine molecule consists of a pyrazole core substituted with a 3,3-dimethylbutyl group at the 1-position and an amine functional group at the 3-position. This arrangement contributes to its distinct physicochemical properties, including solubility, stability, and interaction with biological targets. The presence of the tertiary butyl groups enhances the compound's lipophilicity, making it a promising candidate for oral administration and membrane interactions.

In recent years, there has been growing interest in pyrazole derivatives due to their diverse biological activities. Pyrazoles are heterocyclic compounds that exhibit a wide range of pharmacological effects, including anti-inflammatory, antimicrobial, and anticancer properties. The< strong>1-(3,3-Dimethylbutyl)-1H-pyrazol-3-amine structure combines these beneficial characteristics with improved metabolic stability and reduced toxicity, making it an attractive scaffold for further medicinal chemistry exploration.

Recent studies have highlighted the potential of< strong>1-(3,3-Dimethylbutyl)-1H-pyrazol-3-amine in the development of novel therapeutic agents. For instance, research has demonstrated its efficacy in inhibiting specific enzymes involved in inflammatory pathways. The bulky substituents at the 1-position of the pyrazole ring enhance binding affinity to target proteins, leading to more potent and selective drug interactions. This has opened up new avenues for treating chronic inflammatory diseases such as rheumatoid arthritis and inflammatory bowel disease.

The< strong>CAS No. 1247686-86-7 identifier ensures precise identification and classification of this compound in scientific literature and regulatory databases. This standardized nomenclature facilitates accurate documentation and communication among researchers, ensuring consistency in experimental design and data interpretation. The compound's unique structural features also make it a valuable tool for computational modeling and virtual screening, which are increasingly used in drug discovery processes.

Beyond its pharmaceutical applications, 1-(3,3-Dimethylbutyl)-1H-pyrazol-3-amine has shown promise in materials science and industrial chemistry. Its stability under various conditions makes it suitable for use as an intermediate in synthesizing more complex molecules. Additionally, the compound's ability to form stable complexes with metal ions suggests potential applications in catalysis and material engineering.

The synthesis of< strong>1-(3,3-Dimethylbutyl)-1H-pyrazol-3-amine involves multi-step organic reactions that require careful optimization to achieve high yields and purity. Advanced synthetic methodologies, such as transition metal-catalyzed cross-coupling reactions and asymmetric hydrogenation, have been employed to enhance reaction efficiency and selectivity. These techniques not only improve the scalability of production but also allow for the introduction of additional functional groups to tailor the compound's properties for specific applications.

In conclusion,< strong>1-(3,3-Dimethylbutyl)-1H-pyrazol-3-amine (CAS No. 1247686-86-7) is a versatile compound with significant potential in pharmaceuticals and materials science. Its unique structure and functional attributes make it a valuable building block for drug development and industrial applications. As research continues to uncover new biological activities and synthetic pathways, this compound is poised to play an increasingly important role in advancing scientific innovation.

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