Cas no 1052668-36-6 (1-methyl-5-(propan-2-yl)-1H-pyrazole-3-carboxylic acid)

1-Methyl-5-(propan-2-yl)-1H-pyrazole-3-carboxylic acid is a pyrazole-based carboxylic acid derivative with applications in pharmaceutical and agrochemical research. Its structure features a methyl group at the 1-position and an isopropyl substituent at the 5-position, contributing to its steric and electronic properties. The carboxylic acid functional group enhances reactivity, making it a versatile intermediate for synthesizing heterocyclic compounds, ligands, or active pharmaceutical ingredients (APIs). Its well-defined molecular framework allows for precise modifications in drug discovery and material science. The compound is typically characterized by high purity and stability under standard conditions, ensuring reliable performance in synthetic applications.
1-methyl-5-(propan-2-yl)-1H-pyrazole-3-carboxylic acid structure
1052668-36-6 structure
Product Name:1-methyl-5-(propan-2-yl)-1H-pyrazole-3-carboxylic acid
CAS No:1052668-36-6
MF:C8H12N2O2
MW:168.193081855774
MDL:MFCD09901187
CID:4570031
PubChem ID:20549812
Update Time:2025-11-02

1-methyl-5-(propan-2-yl)-1H-pyrazole-3-carboxylic acid Chemical and Physical Properties

Names and Identifiers

    • 1-methyl-5-(propan-2-yl)-1H-pyrazole-3-carboxylic acid
    • 1H-Pyrazole-3-carboxylic acid, 1-methyl-5-(1-methylethyl)-
    • AKOS011551667
    • EN300-97062
    • 1-methyl-5-(propan-2-yl)-1H-pyrazole-3-carboxylicacid
    • CSB66836
    • 1052668-36-6
    • NS-01362
    • F2169-0652
    • SCHEMBL12740599
    • 5-Isopropyl-1-methylpyrazole-3-carboxylic acid
    • MFCD09901187
    • F75009
    • Z970076864
    • 1-methyl-5-propan-2-ylpyrazole-3-carboxylic acid
    • MDL: MFCD09901187
    • Inchi: 1S/C8H12N2O2/c1-5(2)7-4-6(8(11)12)9-10(7)3/h4-5H,1-3H3,(H,11,12)
    • InChI Key: WGUJIFSGTIEUPS-UHFFFAOYSA-N
    • SMILES: N1(C)C(C(C)C)=CC(C(O)=O)=N1

Computed Properties

  • Exact Mass: 168.089877630g/mol
  • Monoisotopic Mass: 168.089877630g/mol
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 1
  • Hydrogen Bond Acceptor Count: 3
  • Heavy Atom Count: 12
  • Rotatable Bond Count: 2
  • Complexity: 182
  • 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: 1.3
  • Topological Polar Surface Area: 55.1?2

Experimental Properties

  • Density: 1.2±0.1 g/cm3
  • Boiling Point: 310.1±30.0 °C at 760 mmHg
  • Flash Point: 141.3±24.6 °C
  • Vapor Pressure: 0.0±0.7 mmHg at 25°C

1-methyl-5-(propan-2-yl)-1H-pyrazole-3-carboxylic acid Security Information

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Additional information on 1-methyl-5-(propan-2-yl)-1H-pyrazole-3-carboxylic acid

Comprehensive Guide to 1-methyl-5-(propan-2-yl)-1H-pyrazole-3-carboxylic acid (CAS No. 1052668-36-6): Properties, Applications, and Market Insights

1-methyl-5-(propan-2-yl)-1H-pyrazole-3-carboxylic acid (CAS No. 1052668-36-6) is a specialized organic compound that has garnered significant attention in the fields of pharmaceuticals, agrochemicals, and material science. This pyrazole derivative is known for its unique structural features, which make it a valuable intermediate in synthetic chemistry. With the increasing demand for novel chemical entities in drug discovery and crop protection, understanding the properties and applications of this compound is essential for researchers and industry professionals.

The molecular structure of 1-methyl-5-(propan-2-yl)-1H-pyrazole-3-carboxylic acid includes a pyrazole ring substituted with a methyl group at the 1-position and an isopropyl group at the 5-position, along with a carboxylic acid functional group at the 3-position. This configuration imparts specific reactivity and solubility characteristics, making it a versatile building block for further chemical modifications. The compound's CAS No. 1052668-36-6 serves as a unique identifier, ensuring precise referencing in scientific literature and regulatory documents.

One of the most prominent applications of 1-methyl-5-(propan-2-yl)-1H-pyrazole-3-carboxylic acid is in the pharmaceutical industry, where it serves as a key intermediate in the synthesis of biologically active molecules. Researchers are particularly interested in its potential role in developing new anti-inflammatory and antimicrobial agents. The compound's ability to act as a ligand or a scaffold for drug design has been explored in several recent studies, aligning with the growing trend of pyrazole-based therapeutics in modern medicine.

In agrochemicals, 1-methyl-5-(propan-2-yl)-1H-pyrazole-3-carboxylic acid has shown promise as a precursor for the development of novel pesticides and herbicides. The push for sustainable agriculture and the need for environmentally friendly crop protection solutions have driven interest in this compound. Its structural motifs are being investigated for their potential to enhance the efficacy and selectivity of agrochemical formulations, addressing challenges such as pest resistance and environmental persistence.

The material science sector has also recognized the value of 1-methyl-5-(propan-2-yl)-1H-pyrazole-3-carboxylic acid. Its carboxylic acid functionality allows for easy incorporation into polymers and coordination complexes, which can be tailored for specific applications such as catalysis, sensing, or advanced coatings. Innovations in functional materials and smart polymers have further highlighted the importance of such versatile intermediates.

Market trends indicate a steady rise in the demand for 1-methyl-5-(propan-2-yl)-1H-pyrazole-3-carboxylic acid, driven by its diverse applications and the expanding scope of pyrazole chemistry. Companies specializing in fine chemicals and custom synthesis are increasingly offering this compound to meet the needs of research institutions and industrial clients. The growing emphasis on green chemistry and sustainable synthesis methods has also influenced the production and utilization of this compound, with efforts focused on optimizing yield and minimizing waste.

From a regulatory perspective, 1-methyl-5-(propan-2-yl)-1H-pyrazole-3-carboxylic acid is generally regarded as safe for research and industrial use when handled according to standard safety protocols. Its CAS No. 1052668-36-6 ensures compliance with global chemical inventory requirements, facilitating international trade and collaboration. Researchers and manufacturers are encouraged to stay updated on any evolving regulations to ensure responsible use and disposal.

For those seeking detailed technical data, the physicochemical properties of 1-methyl-5-(propan-2-yl)-1H-pyrazole-3-carboxylic acid include a molecular weight of 182.22 g/mol, a melting point range typically between 120-125°C, and solubility in common organic solvents such as ethanol, methanol, and dimethyl sulfoxide (DMSO). These properties are critical for determining appropriate handling, storage, and application conditions.

In conclusion, 1-methyl-5-(propan-2-yl)-1H-pyrazole-3-carboxylic acid (CAS No. 1052668-36-6) represents a valuable chemical entity with wide-ranging applications in pharmaceuticals, agrochemicals, and material science. Its unique structural features and reactivity profile make it a sought-after intermediate for researchers and industry professionals alike. As the demand for innovative and sustainable chemical solutions continues to grow, this compound is poised to play a pivotal role in advancing scientific and industrial progress.

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