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CS-W001157 4
Total: USD 88.00

3,4-Dimethyl-1H-pyrazole-5-carboxylic acid

  • CAS No. 89831-40-3

  • Cat. No. CS-W006059
  • Purity≥97%
  • MDL No.MFCD15143212

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

3,4-Dimethyl-1H-pyrazole-5-carboxylic acid|CS-W006059

Structure of 89831-40-3

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General Information

  • CAS No. 89831-40-3
  • Cat. No. CS-W006059
  • Purity ≥97%
  • MDL No. MFCD15143212
  • Storage Store at room temperature
  • Shipping Room temperature in continental US; may vary elsewhere.
  • Molecular Formula C₆H₈N₂O₂
  • Molecular Weight 140.14
  • Synonym(s) 4,5-Dimethylpyrazole-3-carboxylic acid
  • SMILES CC1=N[NH]C(=C1C)C(=O)O

Description

3,4-Dimethyl-1H-pyrazole-5-carboxylic acid features a rigid pyrazole core with strategically positioned methyl groups that enhance solubility and metabolic stability. The carboxylic acid moiety enables direct conjugation or derivatization in medicinal chemistry applications. This compound serves as a bioisostere for phenyl or other heterocyclic systems in drug discovery, offering improved physicochemical properties.

Application

3,4-Dimethyl-1H-pyrazole-5-carboxylic acid serves as a versatile heterocyclic building block for medicinal chemistry and agrochemical research. Its pyrazole core provides structural rigidity and hydrogen-bonding capacity, while the carboxylic acid enables direct derivatization via amide, ester, or acyl chloride formation. The methyl substituents enhance metabolic stability and modulate lipophilicity, offering favorable properties for lead optimization. This compound exhibits good bench stability and facilitates purification through standard recrystallization or chromatography techniques.

Safety Information

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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   65.98
  • LogP   0.72474
  • H_Acceptors   2
  • H_Donors   2
  • Rotatable_Bonds   1

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