Cas no 54711-21-6 (5-Amino-4-cyano-3-(cyanomethyl)pyrazole)

5-Amino-4-cyano-3-(cyanomethyl)pyrazole is a versatile heterocyclic compound featuring a pyrazole core substituted with amino, cyano, and cyanomethyl functional groups. Its multifunctional structure makes it a valuable intermediate in organic synthesis, particularly for the preparation of pharmaceuticals, agrochemicals, and specialty chemicals. The presence of reactive cyano and amino groups allows for further derivatization, enabling the construction of complex molecular frameworks. This compound exhibits high reactivity in nucleophilic and electrophilic substitution reactions, facilitating its use in the development of biologically active compounds. Its stability under standard conditions and compatibility with various synthetic methodologies enhance its utility in research and industrial applications.
5-Amino-4-cyano-3-(cyanomethyl)pyrazole structure
54711-21-6 structure
Product Name:5-Amino-4-cyano-3-(cyanomethyl)pyrazole
CAS No:54711-21-6
MF:C6H5N5
MW:147.137399435043
MDL:MFCD00022387
CID:372792
PubChem ID:95185
Update Time:2025-10-22

5-Amino-4-cyano-3-(cyanomethyl)pyrazole Chemical and Physical Properties

Names and Identifiers

    • 5-Amino-4-cyano-3-cyanomethylpyrazole
    • 5-Amino-4-cyano-3-(cyanomethyl)pyrazole
    • 1H-Pyrazole-3-acetonitrile,5-amino-4-cyano-
    • 3-amino-5-(cyanomethyl)-1H-pyrazole-4-carbonitrile
    • 5-Amino-3-(cyanomethyl)-1H-pyrazole-4-carbonitrile
    • 5-amino-4-cyano-1H-Pyrazole-3-acetonitrile
    • 5-Amino-3-cyanomethyl-1H-pyrazole-4-carbonitrile
    • 1H-Pyrazole-3-acetonitrile, 5-amino-4-cyano-
    • 3-Cyanomethyl-4-cyano-5-aminopyrazole
    • 4-Pyrazolecarbonitrile, 5-amino-3-cyanomethyl-
    • BGX2I4IB38
    • GSXISOIYTHIBLC-UHFFFAOYSA-N
    • 5-Amino-3-cyanomethyl-1H-pyrazole-4-carbonit
    • NSC-22478
    • EINECS 259-299-3
    • GEO-00107
    • 54711-21-6
    • 3-amino-4-cyano-5-cyanomethylpyrazole
    • 5-amino-4-cyano-3-cyanomethyl pyrazole
    • EN300-02689
    • 5-Amino-3-(cyanomethyl)-1H-pyrazole-4-carbonitrile #
    • AKOS000122105
    • UNII-BGX2I4IB38
    • 2D-010
    • HMS1364H22
    • CS-0158488
    • AI3-61179
    • TS-00056
    • Z56779118
    • MFCD00022387
    • FT-0620004
    • A7952
    • 5-Amino-4-cyanopyrazole-3-acetonitrile
    • PYRAZOLE-3-ACETONITRILE, 5-AMINO-4-CYANO-
    • 2566622-91-9
    • AT17132
    • AKOS000268357
    • Bionet2_000176
    • 3-amino-4-cyano-5-cyanomethyl-pyrazole
    • AK-830/25033008
    • F1930-0023
    • SCHEMBL1925861
    • NSC 22478
    • W-200422
    • 5-amino-3-(cyanomethyl)-1h-pyrazol-4-yl cyanide
    • SY007043
    • DTXSID50203180
    • NS00033182
    • NSC22478
    • AC-24302
    • STK302977
    • BBL027876
    • MDL: MFCD00022387
    • Inchi: 1S/C6H5N5/c7-2-1-5-4(3-8)6(9)11-10-5/h1H2,(H3,9,10,11)
    • InChI Key: GSXISOIYTHIBLC-UHFFFAOYSA-N
    • SMILES: N1C(CC#N)=C(C#N)C(N)=N1

Computed Properties

  • Exact Mass: 147.05400
  • Monoisotopic Mass: 147.054
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 2
  • Hydrogen Bond Acceptor Count: 4
  • Heavy Atom Count: 11
  • Rotatable Bond Count: 1
  • Complexity: 230
  • 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
  • Surface Charge: 0
  • Tautomer Count: 5
  • XLogP3: -0.2
  • Topological Polar Surface Area: 102

Experimental Properties

  • Color/Form: Not determined
  • Density: 1.43
  • Melting Point: 198-200°C
  • Boiling Point: 520.9℃ at 760 mmHg
  • Flash Point: 268.8℃
  • Refractive Index: 1.617
  • PSA: 102.28000
  • LogP: 0.51086
  • Solubility: Not determined
  • Vapor Pressure: 0.0±1.4 mmHg at 25°C

5-Amino-4-cyano-3-(cyanomethyl)pyrazole Security Information

  • Signal Word:Warning
  • Hazard Statement: Irritant
  • Warning Statement: P264+P280+P305+P351+P338+P337+P313
  • Hazardous Material transportation number:3276
  • Hazard Category Code: 23/24/25
  • Safety Instruction: S26-S36
  • Hazardous Material Identification: Xi
  • HazardClass:IRRITANT
  • Risk Phrases:R23/24/25
  • Safety Term:S26-S36
  • Storage Condition:Store at 4 ° C, -4 ° C is better

5-Amino-4-cyano-3-(cyanomethyl)pyrazole Customs Data

  • HS CODE:2933199090
  • Customs Data:

    China Customs Code:

    2933199090

    Overview:

    2933199090. Other structurally non fused pyrazole ring compounds. VAT:17.0%. Tax refund rate:13.0%. Regulatory conditions:nothing. MFN tariff:6.5%. general tariff:20.0%

    Declaration elements:

    Product Name, component content, use to, Please indicate the appearance of Urotropine, 6- caprolactam please indicate the appearance, Signing date

    Summary:

    2933199090. other compounds containing an unfused pyrazole ring (whether or not hydrogenated) in the structure. VAT:17.0%. Tax rebate rate:13.0%. . MFN tariff:6.5%. General tariff:20.0%

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Additional information on 5-Amino-4-cyano-3-(cyanomethyl)pyrazole

Comprehensive Overview of 5-Amino-4-cyano-3-(cyanomethyl)pyrazole (CAS No. 54711-21-6)

5-Amino-4-cyano-3-(cyanomethyl)pyrazole (CAS No. 54711-21-6) is a specialized heterocyclic compound that has garnered significant attention in the fields of pharmaceutical research, agrochemical development, and material science. This compound, characterized by its unique pyrazole backbone and multiple cyano functional groups, serves as a versatile building block for synthesizing more complex molecules. Its molecular structure, which includes both amino and cyano substituents, makes it highly reactive and valuable for organic synthesis and drug discovery applications.

In recent years, the demand for 5-Amino-4-cyano-3-(cyanomethyl)pyrazole has surged due to its potential role in developing innovative therapeutics and sustainable agrochemicals. Researchers are particularly interested in its ability to act as a precursor for biologically active compounds, including kinase inhibitors and antimicrobial agents. The compound's cyano groups enhance its reactivity, enabling it to participate in various cross-coupling reactions and cyclization processes, which are critical for designing novel pharmaceuticals.

One of the most frequently asked questions about 5-Amino-4-cyano-3-(cyanomethyl)pyrazole is its stability and storage conditions. The compound is typically stored in a cool, dry environment to prevent degradation, and its shelf life can be extended by minimizing exposure to moisture and light. Another common query revolves around its solubility profile—this compound is moderately soluble in polar organic solvents like dimethyl sulfoxide (DMSO) and N,N-dimethylformamide (DMF), but exhibits limited solubility in water. These properties are crucial for researchers planning to use it in high-throughput screening or medicinal chemistry projects.

The synthesis of 5-Amino-4-cyano-3-(cyanomethyl)pyrazole often involves multi-step reactions, starting from readily available pyrazole derivatives. Key steps include cyanation and amination, which are optimized to achieve high yields and purity. Advanced techniques such as HPLC and NMR spectroscopy are employed to confirm the compound's identity and assess its quality. Given the growing emphasis on green chemistry, researchers are also exploring eco-friendly synthetic routes to produce this compound with minimal environmental impact.

From an industrial perspective, 5-Amino-4-cyano-3-(cyanomethyl)pyrazole is increasingly used in the development of crop protection agents. Its structural features make it a promising candidate for designing next-generation pesticides that are both effective and environmentally benign. Additionally, the compound's potential applications in electronic materials and coordination chemistry are being investigated, further broadening its utility across diverse scientific disciplines.

In summary, 5-Amino-4-cyano-3-(cyanomethyl)pyrazole (CAS No. 54711-21-6) is a multifaceted compound with wide-ranging applications in pharmaceuticals, agrochemicals, and material science. Its unique chemical properties and reactivity make it a valuable tool for researchers aiming to develop innovative solutions to contemporary challenges. As scientific advancements continue, the relevance of this compound is expected to grow, solidifying its position as a cornerstone in modern chemical research and industrial applications.

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