Cas no 376387-68-7 (1-tert-butyl-5-methyl-1H-pyrazole-3-carboxylic acid)

1-tert-Butyl-5-methyl-1H-pyrazole-3-carboxylic acid is a pyrazole-based carboxylic acid derivative with potential applications in pharmaceutical and agrochemical research. Its tert-butyl and methyl substituents enhance steric and electronic properties, making it a valuable intermediate for synthesizing biologically active compounds. The carboxylic acid functionality allows for further derivatization, enabling the formation of amides, esters, and other derivatives. This compound exhibits good stability under standard conditions, facilitating handling and storage. Its structural features make it suitable for use in medicinal chemistry, particularly in the development of enzyme inhibitors or receptor modulators. The product is typically supplied with high purity, ensuring reliability in research and industrial applications.
1-tert-butyl-5-methyl-1H-pyrazole-3-carboxylic acid structure
376387-68-7 structure
Product Name:1-tert-butyl-5-methyl-1H-pyrazole-3-carboxylic acid
CAS No:376387-68-7
MF:C9H14N2O2
MW:182.219662189484
MDL:MFCD01313628
CID:2111930
PubChem ID:2747169
Update Time:2025-05-22

1-tert-butyl-5-methyl-1H-pyrazole-3-carboxylic acid Chemical and Physical Properties

Names and Identifiers

    • 1-tert-butyl-5-methyl-1H-pyrazole-3-carboxylic acid
    • 1-(tert-Butyl)-5-methyl-1H-pyrazole-3-carboxylic acid
    • D77188
    • IDI1_019010
    • FCFGJNOOQYQMKY-UHFFFAOYSA-N
    • SCHEMBL574266
    • CS-0113098
    • 376387-68-7
    • MFCD01313628
    • Z431986130
    • 1-tert-butyl-5-methylpyrazole-3-carboxylic acid
    • Maybridge3_007623
    • DA-29021
    • AKOS015838055
    • 1-(tert-Butyl)-5-methyl-1H-pyrazole-3-carboxylicacid
    • AS-5494
    • 1H-Pyrazole-3-carboxylic acid, 1-(1,1-dimethylethyl)-5-methyl-
    • EN300-42964
    • BQA38768
    • HMS1452O14
    • 823-536-4
    • MDL： MFCD01313628
    • Inchi： 1S/C9H14N2O2/c1-6-5-7(8(12)13)10-11(6)9(2,3)4/h5H,1-4H3,(H,12,13)
    • InChI Key： FCFGJNOOQYQMKY-UHFFFAOYSA-N
    • SMILES： OC(C1C=C(C)N(C(C)(C)C)N=1)=O

Computed Properties

  • Exact Mass: 182.105527694g/mol
  • Monoisotopic Mass: 182.105527694g/mol
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 1
  • Hydrogen Bond Acceptor Count: 4
  • Heavy Atom Count: 13
  • Rotatable Bond Count: 2
  • Complexity: 210
  • 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
  • XLogP3: 1.4
  • Topological Polar Surface Area: 55.1?2

Experimental Properties

  • Density: 1.1±0.1 g/cm3
  • Melting Point: 148-150 °C
  • Boiling Point: 313.9±22.0 °C at 760 mmHg
  • Flash Point: 143.7±22.3 °C
  • Vapor Pressure: 0.0±0.7 mmHg at 25°C

1-tert-butyl-5-methyl-1H-pyrazole-3-carboxylic acid Security Information

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1-tert-butyl-5-methyl-1H-pyrazole-3-carboxylic acid Related Literature

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Additional information on 1-tert-butyl-5-methyl-1H-pyrazole-3-carboxylic acid

1-Tert-butyl-5-methyl-1H-pyrazole-3-carboxylic Acid: A Comprehensive Overview

1-Tert-butyl-5-methyl-1H-pyrazole-3-carboxylic acid (CAS No. 376387-68-7) is a compound of significant interest in the fields of organic chemistry and pharmacology. This compound belongs to the class of pyrazole derivatives, which have been extensively studied due to their diverse biological activities and potential applications in drug discovery. The pyrazole ring is a heterocyclic structure that plays a crucial role in the compound's chemical properties and interactions with biological systems.

The tert-butyl group attached to the pyrazole ring contributes to the compound's hydrophobicity, which is a key factor in its solubility and bioavailability. Similarly, the methyl group at position 5 enhances the compound's stability and may influence its interaction with target proteins or enzymes. The carboxylic acid group at position 3 is a functional group that can participate in hydrogen bonding, making it a potential site for further chemical modifications or bioconjugation.

Recent studies have highlighted the importance of pyrazole derivatives in medicinal chemistry, particularly as scaffolds for designing inhibitors of various enzymes and receptors. For instance, research has shown that 1-tert-butyl-5-methyl-1H-pyrazole-3-carboxylic acid exhibits potent inhibitory activity against certain kinases, making it a promising lead compound for anti-cancer drug development. Additionally, its ability to modulate ion channels has been explored in the context of treating neurological disorders.

The synthesis of 1-tert-butyl-5-methyl-1H-pyrazole-3-carboxylic acid involves a multi-step process that typically begins with the preparation of the pyrazole ring followed by functionalization at specific positions. Advanced techniques such as microwave-assisted synthesis and catalytic cross-coupling reactions have been employed to optimize the synthesis process, ensuring high yields and purity.

In terms of applications, this compound has shown potential in several areas beyond pharmacology. For example, its ability to act as a ligand in metalloorganic frameworks (MOFs) has been investigated for use in gas storage and catalysis. Furthermore, its photochemical properties make it a candidate for applications in optoelectronic materials.

From an environmental perspective, understanding the degradation pathways and toxicity profile of 1-tert-butyl-5-methyl-1H-pyrazole-3-carboxylic acid is crucial for assessing its safety in industrial and medical applications. Recent eco-toxicological studies have provided insights into its biodegradability and potential impact on aquatic ecosystems.

In conclusion, 1-Tert-butyl-5-methyl-1H-pyrazole-3-carboxylic acid (CAS No. 376387-68-7) is a versatile compound with a wide range of applications across multiple disciplines. Its unique chemical structure and functional groups make it an attractive candidate for further research and development in areas such as drug discovery, materials science, and environmental chemistry.

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