Cas no 957129-62-3 (5-(Propan-2-yl)-1h-pyrazole-3-carbonitrile)

5-(Propan-2-yl)-1H-pyrazole-3-carbonitrile is a heterocyclic organic compound featuring a pyrazole core substituted with a nitrile group at the 3-position and an isopropyl group at the 5-position. This structure imparts versatility in synthetic applications, particularly as an intermediate in pharmaceuticals and agrochemicals. The nitrile functionality offers reactivity for further derivatization, enabling the formation of amides, acids, or heterocyclic systems. Its stable pyrazole framework ensures robustness in diverse reaction conditions. The compound is valued for its role in constructing biologically active molecules, including potential inhibitors or ligands. High purity and consistent quality make it suitable for research and industrial-scale synthesis.
5-(Propan-2-yl)-1h-pyrazole-3-carbonitrile structure
957129-62-3 structure
Product Name:5-(Propan-2-yl)-1h-pyrazole-3-carbonitrile
CAS No:957129-62-3
MF:C7H9N3
MW:135.166460752487
CID:5711077
PubChem ID:39235060
Update Time:2025-06-09

5-(Propan-2-yl)-1h-pyrazole-3-carbonitrile Chemical and Physical Properties

Names and Identifiers

    • SCHEMBL17088571
    • 5-(PROPAN-2-YL)-1H-PYRAZOLE-3-CARBONITRILE
    • 957129-62-3
    • EN300-1293521
    • 5-(Propan-2-yl)-1h-pyrazole-3-carbonitrile
    • Inchi: 1S/C7H9N3/c1-5(2)7-3-6(4-8)9-10-7/h3,5H,1-2H3,(H,9,10)
    • InChI Key: KDOATEMPYRTKKK-UHFFFAOYSA-N
    • SMILES: N1C(=CC(C#N)=N1)C(C)C

Computed Properties

  • Exact Mass: 135.079647300g/mol
  • Monoisotopic Mass: 135.079647300g/mol
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 1
  • Hydrogen Bond Acceptor Count: 2
  • Heavy Atom Count: 10
  • Rotatable Bond Count: 1
  • Complexity: 156
  • 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: 1.4
  • Topological Polar Surface Area: 52.5?2

5-(Propan-2-yl)-1h-pyrazole-3-carbonitrile Pricemore >>

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Additional information on 5-(Propan-2-yl)-1h-pyrazole-3-carbonitrile

Comprehensive Overview of 5-(Propan-2-yl)-1H-pyrazole-3-carbonitrile (CAS No. 957129-62-3)

5-(Propan-2-yl)-1H-pyrazole-3-carbonitrile (CAS No. 957129-62-3) is a specialized organic compound belonging to the pyrazole family, which has garnered significant attention in pharmaceutical and agrochemical research. Its molecular structure features a propan-2-yl substituent and a carbonitrile functional group, making it a versatile intermediate for synthesizing bioactive molecules. The compound's unique properties, such as its heterocyclic framework and nitrile group, contribute to its applicability in drug discovery and material science.

In recent years, the demand for pyrazole derivatives like 5-(Propan-2-yl)-1H-pyrazole-3-carbonitrile has surged due to their role in developing kinase inhibitors and antimicrobial agents. Researchers are particularly interested in its potential to modulate enzyme activity, a topic frequently searched in academic and industrial databases. The compound's CAS No. 957129-62-3 is often queried alongside terms like "pyrazole synthesis" and "nitrile applications," reflecting its relevance in modern chemistry.

From a synthetic perspective, 5-(Propan-2-yl)-1H-pyrazole-3-carbonitrile is synthesized via cyclocondensation reactions, a method widely discussed in peer-reviewed journals. Its carbonitrile moiety offers opportunities for further functionalization, enabling the creation of complex molecules with tailored properties. This adaptability aligns with the growing trend of "green chemistry" and "sustainable synthesis," as industries seek eco-friendly alternatives to traditional methods.

The compound's stability and solubility profile make it suitable for high-throughput screening (HTS) in drug development. Its propan-2-yl group enhances lipophilicity, a critical factor in optimizing bioavailability—a hot topic in pharmaceutical forums. Additionally, its pyrazole core is a recurring motif in crop protection chemicals, addressing the agrochemical sector's need for novel pest control solutions.

Analytical techniques such as NMR spectroscopy and HPLC are commonly employed to characterize CAS No. 957129-62-3, ensuring purity and consistency. These methods are frequently searched by quality control professionals, underscoring the compound's industrial importance. Furthermore, its compatibility with computational modeling tools has spurred interest in AI-driven drug design, a trending intersection of chemistry and technology.

In conclusion, 5-(Propan-2-yl)-1H-pyrazole-3-carbonitrile represents a pivotal building block in contemporary chemical research. Its multifaceted applications—from medicinal chemistry to agrochemical innovation—highlight its enduring value. As scientific inquiries evolve, this compound will likely remain a focal point for advancements in heterocyclic chemistry and beyond.

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