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1-Methyl-1H-pyrazole-3-carbonitrile

  • CAS No. 79080-39-0

  • Cat. No. CS-0045058
  • Purity≥98%
  • MDL No.MFCD00466343

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

1-Methyl-1H-pyrazole-3-carbonitrile|CS-0045058

Structure of 79080-39-0

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General Information

  • CAS No. 79080-39-0
  • Cat. No. CS-0045058
  • Purity ≥98%
  • MDL No. MFCD00466343
  • Storage Store at room temperature
  • Shipping Room temperature in continental US; may vary elsewhere.
  • Molecular Formula C₅H₅N₃
  • Molecular Weight 107.11
  • Synonym(s) None
  • SMILES N#CC1=NN(C)C=C1

Description

1-Methyl-1H-pyrazole-3-carbonitrile features a pyrazole core with complementary electron-rich and electron-deficient functional groups, enabling robust participation in transition-metal-catalyzed couplings. The nitrile moiety enhances reactivity in C–H functionalization, while the methyl substituent improves solubility and stability under standard conditions.

Application

1-Methyl-1H-pyrazole-3-carbonitrile serves as a versatile heterocyclic building block in medicinal and synthetic chemistry, enabling efficient access to pyrazole-based scaffolds. Its nitrile group facilitates nucleophilic additions and cyclizations, while the methylated pyrazole core offers enhanced stability and solubility. The compound exhibits excellent functional group tolerance and is amenable to standard coupling reactions, purification via chromatography or recrystallization, and scalable synthesis.

Synthesis

  • Route1

    References

    • Journal of the Chemical Society, Perkin Transactions 1: Organic and Bio-Organic Chemistry (1972-1999), , p. 1209 - 1216
  • Route2

    References

    • Journal of the Chemical Society, Perkin Transactions 1: Organic and Bio-Organic Chemistry (1972-1999), , p. 1209 - 1216

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   41.61
  • LogP   0.29178
  • H_Acceptors   3
  • H_Donors   0
  • Rotatable_Bonds   0

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