Cas no 1356087-69-8 (3-(5-Nitro-1H-indazol-3-yl)benzonitrile)

3-(5-Nitro-1H-indazol-3-yl)benzonitrile is a heterocyclic compound featuring a nitro-substituted indazole core linked to a benzonitrile moiety. This structure imparts unique electronic and steric properties, making it a valuable intermediate in pharmaceutical and agrochemical research. The nitro group enhances reactivity for further functionalization, while the benzonitrile moiety offers versatility in coupling reactions. Its rigid aromatic framework contributes to stability, and the presence of multiple reactive sites allows for selective modifications. This compound is particularly useful in the synthesis of biologically active molecules, including kinase inhibitors and other therapeutic agents. High purity and well-defined structural characteristics ensure reproducibility in research applications.
3-(5-Nitro-1H-indazol-3-yl)benzonitrile structure
1356087-69-8 structure
Product Name:3-(5-Nitro-1H-indazol-3-yl)benzonitrile
CAS No:1356087-69-8
MF:C14H8N4O2
MW:264.238922119141
CID:1034104
PubChem ID:71302753
Update Time:2025-05-22

3-(5-Nitro-1H-indazol-3-yl)benzonitrile Chemical and Physical Properties

Names and Identifiers

    • 3-(5-Nitro-1H-indazol-3-yl)benzonitrile
    • DTXSID40744734
    • DB-251882
    • 1356087-69-8
    • Inchi: 1S/C14H8N4O2/c15-8-9-2-1-3-10(6-9)14-12-7-11(18(19)20)4-5-13(12)16-17-14/h1-7H,(H,16,17)
    • InChI Key: TXBYUOPNJJOAHI-UHFFFAOYSA-N
    • SMILES: [O-][N+](C1C=CC2=C(C=1)C(C1C=CC=C(C#N)C=1)=NN2)=O

Computed Properties

  • Exact Mass: 264.06472551g/mol
  • Monoisotopic Mass: 264.06472551g/mol
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 1
  • Hydrogen Bond Acceptor Count: 3
  • Heavy Atom Count: 20
  • Rotatable Bond Count: 2
  • Complexity: 427
  • 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: 2.8
  • Topological Polar Surface Area: 98.3?2

3-(5-Nitro-1H-indazol-3-yl)benzonitrile Pricemore >>

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Additional information on 3-(5-Nitro-1H-indazol-3-yl)benzonitrile

Comprehensive Overview of 3-(5-Nitro-1H-indazol-3-yl)benzonitrile (CAS No. 1356087-69-8)

3-(5-Nitro-1H-indazol-3-yl)benzonitrile (CAS No. 1356087-69-8) is a specialized organic compound that has garnered significant attention in pharmaceutical and agrochemical research. This nitrile-substituted indazole derivative is characterized by its unique molecular structure, which combines a 5-nitroindazole core with a benzonitrile moiety. The presence of these functional groups makes it a versatile intermediate for synthesizing more complex molecules with potential biological activities.

In recent years, the demand for indazole-based compounds has surged due to their wide-ranging applications in drug discovery. Researchers are particularly interested in 3-(5-Nitro-1H-indazol-3-yl)benzonitrile as a precursor for developing kinase inhibitors, which are crucial in targeted cancer therapies. The nitro group at the 5-position of the indazole ring enhances the compound's reactivity, enabling further modifications to optimize pharmacokinetic properties.

The synthesis of CAS 1356087-69-8 typically involves multi-step organic reactions, including condensation and cyclization processes. Advanced analytical techniques such as HPLC, NMR, and mass spectrometry are employed to ensure high purity and structural confirmation. This compound's stability under various conditions makes it suitable for long-term storage and transportation, a critical factor for industrial-scale applications.

From an environmental perspective, 3-(5-Nitro-1H-indazol-3-yl)benzonitrile is subject to regulatory scrutiny regarding its biodegradability and ecotoxicity. Modern green chemistry approaches are being explored to minimize waste generation during its production. These efforts align with the growing emphasis on sustainable chemical manufacturing, a hot topic in both academic and industrial circles.

In the context of AI-driven drug discovery, this compound has been identified as a promising candidate for virtual screening campaigns. Computational models predict favorable interactions with various biological targets, particularly those involved in inflammatory pathways. Such applications demonstrate how traditional medicinal chemistry intersects with cutting-edge machine learning technologies to accelerate research timelines.

The global market for pharmaceutical intermediates like 3-(5-Nitro-1H-indazol-3-yl)benzonitrile is projected to grow substantially, driven by increased R&D investments in precision medicine. Patent analyses reveal numerous applications covering its derivatives in treating metabolic disorders and neurodegenerative diseases, highlighting its therapeutic potential.

Quality control remains paramount when working with CAS 1356087-69-8. Reputable suppliers provide detailed certificates of analysis (CoA) that include parameters like residual solvent content and heavy metal impurities. These specifications are particularly important for researchers developing GMP-compliant synthetic routes for clinical trial materials.

Recent publications have explored the photophysical properties of nitroindazole derivatives, suggesting potential applications in materials science. The compound's ability to undergo controlled redox reactions makes it interesting for developing organic electronic components, an emerging field that bridges chemistry and nanotechnology.

For laboratory handling, standard precautions for nitroaromatic compounds should be observed, including proper ventilation and personal protective equipment. While not classified as hazardous under normal conditions, prudent safety measures align with modern laboratory best practices and occupational health standards.

The structural complexity of 3-(5-Nitro-1H-indazol-3-yl)benzonitrile presents interesting challenges for process chemists working on scale-up optimization. Continuous flow chemistry has emerged as a promising approach to improve yield and reduce production costs, addressing key concerns in cost-effective pharmaceutical manufacturing.

Analytical method development for this compound frequently employs UHPLC techniques with photodiode array detection, allowing for precise quantification in complex matrices. Such methodologies are essential for stability studies and formulation development, particularly when exploring novel drug delivery systems.

In summary, 3-(5-Nitro-1H-indazol-3-yl)benzonitrile represents a valuable building block in modern chemical research. Its diverse potential applications span from life sciences to advanced materials, reflecting the interdisciplinary nature of contemporary scientific innovation. As research continues, this compound will likely play an increasingly important role in addressing various technological and medical challenges.

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