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CS-W001157 4
Total: USD 88.00

3-Methyl-4-nitro-1H-pyrazole

  • CAS No. 5334-39-4

  • Cat. No. CS-W008120
  • Purity≥98%
  • MDL No.None

*For research and further manufacturing use only, not for direct human use.

3-Methyl-4-nitro-1H-pyrazole|CS-W008120

Structure of 5334-39-4

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General Information

  • CAS No. 5334-39-4
  • Cat. No. CS-W008120
  • Purity ≥98%
  • MDL No. None
  • Storage Store at room temperature
  • Shipping Room temperature in continental US; may vary elsewhere.
  • Molecular Formula C₄H₅N₃O₂
  • Molecular Weight 127.10
  • Synonym(s) 5-methyl-4-nitro-1H-pyrazole; 3-Methyl-4-nitro-1H-pyrazole
  • SMILES O=[N+](C1=CNN=C1C)[O-]

Description

It is employed as an intermediate for the production of other chemicals such as in the production of chloroprene. It is also used as a starting material in the production of adiponitrile, butane-1,4-diol, and tetrahydrofuran. It is also used in the preparation of functionalized 3,5-disubstituted cyclopent-2-enones.

Application

3-Methyl-4-nitro-1H-pyrazole serves as a versatile heterocyclic building block in medicinal chemistry and agrochemical synthesis. The nitro group enables facile reduction to an amino derivative, while the methyl substituent provides a handle for further functionalization. Its stability under standard reaction conditions and compatibility with common coupling protocols make it a practical scaffold for constructing diverse pyrazole-based pharmacophores.

Synthesis

  • Route1

    References

    • Ravi; Gore, Girish M.; Tewari, Surya P.; Sikder, Arun K. Journal of Heterocyclic Chemistry, 2013 , vol. 50, # 6 p. 1322 - 1327
  • Route2

    References

    • Ravi; Gore, Girish M.; Sikder, Arun K.; Tewari, Surya P. Synthetic Communications, 2012 , vol. 42, # 23 p. 3463 - 3471
  • Route3

    References

    • Smolyar; Yutilov Russian Journal of Organic Chemistry, 2008 , vol. 44, # 8 p. 1205 - 1210

Safety Information

Download SDS
GHS Pictogram :
GHS No : GHS07
Signal Word : Warning
UN#: N/A
Class : N/A
Packing Group : N/A
Hazard Statements : H302-H315-H319-H335
Precautionary Statements : P261-P264-P270-P271-P280-P302+P352-P304+P340-P305+P351+P338-P330-P362+P364-P403+P233-P405-P501

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Computational Chemistry Data

  • TPSA   71.82
  • LogP   0.62632
  • H_Acceptors   3
  • H_Donors   1
  • Rotatable_Bonds   1

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