Cas no 1001518-90-6 (3-{3,5-Bis(difluoromethyl)-1H-pyrazol-1-ylmethyl}benzoic Acid)

3-{3,5-Bis(difluoromethyl)-1H-pyrazol-1-ylmethyl}benzoic Acid is a fluorinated pyrazole derivative with a benzoic acid functional group, offering unique chemical properties for advanced applications. Its structure features two difluoromethyl groups on the pyrazole ring, enhancing its reactivity and potential as an intermediate in pharmaceutical and agrochemical synthesis. The benzoic acid moiety provides additional versatility for further derivatization, making it valuable in the development of bioactive compounds. The compound’s stability and well-defined molecular architecture make it suitable for precise synthetic modifications, particularly in medicinal chemistry research. Its fluorinated groups may also contribute to improved metabolic stability and binding affinity in target molecules.
3-{3,5-Bis(difluoromethyl)-1H-pyrazol-1-ylmethyl}benzoic Acid structure
1001518-90-6 structure
Product Name:3-{3,5-Bis(difluoromethyl)-1H-pyrazol-1-ylmethyl}benzoic Acid
CAS No:1001518-90-6
MF:C13H10F4N2O2
MW:302.224317073822
MDL:MFCD03419723
CID:3058811
PubChem ID:7018501
Update Time:2025-05-27

3-{3,5-Bis(difluoromethyl)-1H-pyrazol-1-ylmethyl}benzoic Acid Chemical and Physical Properties

Names and Identifiers

    • 3-(3,5-Bis-difluoromethyl-pyrazol-1-ylmethyl)-benzoic acid
    • 3-{[3,5-Bis(difluoromethyl)-1H-pyrazol-1-yl]methyl}benzoic acid
    • 3-{3,5-Bis(difluoromethyl)-1H-pyrazol-1-ylmethyl}benzoic Acid
    • MDL： MFCD03419723
    • Inchi： 1S/C13H10F4N2O2/c14-11(15)9-5-10(12(16)17)19(18-9)6-7-2-1-3-8(4-7)13(20)21/h1-5,11-12H,6H2,(H,20,21)
    • InChI Key： GKACXWGDIMCKNC-UHFFFAOYSA-N
    • SMILES： FC(C1=CC(C(F)F)=NN1CC1C=CC=C(C(=O)O)C=1)F

Computed Properties

  • Exact Mass: 302.06784g/mol
  • Monoisotopic Mass: 302.06784g/mol
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 1
  • Hydrogen Bond Acceptor Count: 7
  • Heavy Atom Count: 21
  • Rotatable Bond Count: 5
  • Complexity: 370
  • 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
  • Molecular Weight: 302.22g/mol
  • XLogP3: 2.7
  • Topological Polar Surface Area: 55.1?2

3-{3,5-Bis(difluoromethyl)-1H-pyrazol-1-ylmethyl}benzoic Acid Pricemore >>

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3-{3,5-Bis(difluoromethyl)-1H-pyrazol-1-ylmethyl}benzoic Acid Related Literature

Additional information on 3-{3,5-Bis(difluoromethyl)-1H-pyrazol-1-ylmethyl}benzoic Acid

Comprehensive Introduction to 3-{3,5-Bis(difluoromethyl)-1H-pyrazol-1-ylmethyl}benzoic Acid (CAS No. 1001518-90-6)

3-{3,5-Bis(difluoromethyl)-1H-pyrazol-1-ylmethyl}benzoic Acid (CAS No. 1001518-90-6) is a specialized organic compound that has garnered significant attention in the fields of pharmaceutical research, agrochemical development, and material science. This compound features a unique molecular structure, combining a benzoic acid backbone with a difluoromethyl-substituted pyrazole moiety. Such structural characteristics make it a valuable intermediate for synthesizing advanced bioactive molecules and functional materials.

The growing interest in fluorinated compounds like 3-{3,5-Bis(difluoromethyl)-1H-pyrazol-1-ylmethyl}benzoic Acid stems from their enhanced metabolic stability and lipophilicity, which are critical for drug design. Researchers are increasingly exploring its potential in targeted therapies, particularly in oncology and anti-inflammatory applications. Additionally, its agrochemical relevance lies in its role as a precursor for crop protection agents, addressing global demands for sustainable agriculture.

From a synthetic chemistry perspective, the compound's difluoromethyl groups offer intriguing reactivity patterns, enabling the development of novel heterocyclic frameworks. This aligns with current trends in green chemistry, where fluorine incorporation is leveraged to improve compound efficacy while minimizing environmental impact. Its CAS No. 1001518-90-6 serves as a key identifier in chemical databases, facilitating patent research and regulatory compliance.

In the context of material science, 3-{3,5-Bis(difluoromethyl)-1H-pyrazol-1-ylmethyl}benzoic Acid is studied for its potential in polymeric coatings and electronic materials. The fluorine atoms contribute to thermal stability and resistance to degradation, making it suitable for high-performance applications. This versatility underscores its importance in industrial innovation.

Recent advancements in AI-driven drug discovery have further highlighted the significance of compounds like 3-{3,5-Bis(difluoromethyl)-1H-pyrazol-1-ylmethyl}benzoic Acid. Computational models predict its interactions with biological targets, accelerating the identification of lead compounds. This synergy between experimental chemistry and machine learning exemplifies modern research methodologies.

For laboratory professionals and industrial researchers, understanding the physicochemical properties of CAS No. 1001518-90-6 is essential. Its solubility, melting point, and stability under various conditions are frequently queried in scientific literature. These parameters are crucial for optimizing synthetic routes and ensuring reproducible results.

In summary, 3-{3,5-Bis(difluoromethyl)-1H-pyrazol-1-ylmethyl}benzoic Acid represents a multifaceted compound with broad applications. Its integration into cutting-edge research and industrial processes reflects the evolving landscape of chemical innovation. As interest in fluorinated derivatives continues to rise, this compound will likely remain a focal point in scientific exploration and technological advancement.

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