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1-Methyl-1H-pyrazole-5-carbonitrile

  • CAS No. 66121-72-0

  • Cat. No. CS-W013676
  • Purity≥98%
  • MDL No.MFCD09701708

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

1-Methyl-1H-pyrazole-5-carbonitrile|CS-W013676

Structure of 66121-72-0

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General Information

  • CAS No. 66121-72-0
  • Cat. No. CS-W013676
  • Purity ≥98%
  • MDL No. MFCD09701708
  • Storage Store at room temperature
  • Shipping Room temperature in continental US; may vary elsewhere.
  • Molecular Formula C₅H₅N₃
  • Molecular Weight 107.12
  • Synonym(s) 1-methylpyrazole-5-carbonitrile
  • SMILES N#CC1=CC=NN1C

Description

1-Methyl-1H-pyrazole-5-carbonitrile features a pyrazole core bearing a methyl group at N1 and a nitrile at C5, delivering enhanced electron-withdrawing character. This configuration supports its role as a key heterocyclic scaffold in medicinal chemistry, enabling integration into bioactive molecules through modular functionalization. The compound exhibits favorable stability under standard handling conditions.

Application

1-Methyl-1H-pyrazole-5-carbonitrile serves as a versatile heterocyclic building block in medicinal chemistry and materials science. Its nitrile group enables diverse functionalization, while the pyrazole core provides robust stability and favorable electronic properties. The methyl substitution enhances solubility and modulates reactivity, facilitating efficient coupling reactions and serving as a key scaffold in the synthesis of bioactive compounds and advanced organic materials.

Synthesis

  • Route1

    References

    • PFIZER INC. Patent: WO2006/43145 A1, 2006 ; Location in patent: Page/Page column 120 ; WO 2006/043145 A1
  • Route2

    References

    • Castellanos, Maria Luisa; Llinas, Montserrat; Bruix, Marta; Mendoza, Javier de; Martin, M. Rosario Journal of the Chemical Society, Perkin Transactions 1: Organic and Bio-Organic Chemistry (1972-1999), 1985 , p. 1209 - 1216

Safety Information

Download SDS
GHS Pictogram :
GHS No : GHS06
Signal Word : Danger
UN#: 2811
Class : 6.1
Packing Group : Ⅲ
Hazard Statements : H301
Precautionary Statements : P264-P270-P330-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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