Cas no 62160-78-5 (1H-Pyrazole-3-carboxylic acid, 1-(4-methylphenyl)-5-phenyl-)

1H-Pyrazole-3-carboxylic acid, 1-(4-methylphenyl)-5-phenyl-, is a heterocyclic carboxylic acid derivative featuring a pyrazole core substituted with a 4-methylphenyl group at the 1-position and a phenyl group at the 5-position. This compound is of interest in medicinal and agrochemical research due to its potential as a versatile intermediate in the synthesis of biologically active molecules. The presence of both aromatic and carboxylic acid functional groups enhances its reactivity, enabling further derivatization for applications in drug discovery and material science. Its structural rigidity and functional group compatibility make it a valuable building block for designing targeted compounds with optimized properties.
1H-Pyrazole-3-carboxylic acid, 1-(4-methylphenyl)-5-phenyl- structure
62160-78-5 structure
Product Name:1H-Pyrazole-3-carboxylic acid, 1-(4-methylphenyl)-5-phenyl-
CAS No:62160-78-5
MF:C17H14N2O2
MW:278.305263996124
CID:455917
PubChem ID:750183
Update Time:2025-10-23

1H-Pyrazole-3-carboxylic acid, 1-(4-methylphenyl)-5-phenyl- Chemical and Physical Properties

Names and Identifiers

    • 1H-Pyrazole-3-carboxylic acid, 1-(4-methylphenyl)-5-phenyl-
    • 1-(4-methylphenyl)-5-phenylpyrazole-3-carboxylic acid
    • CHEMBL1489796
    • 5-Phenyl-1-(p-tolyl)-1H-pyrazole-3-carboxylic acid
    • 62160-78-5
    • DTXSID10353731
    • HMS2453I13
    • AKOS001676379
    • MLS000521440
    • 4N-640S
    • 5-Phenyl-1-(p-tolyl)-1H-pyrazole-3-carboxylicacid
    • SMR000131848
    • SCHEMBL1514335
    • EU-0079586
    • 1-(4-methylphenyl)-5-phenyl-1H-pyrazole-3-carboxylic acid
    • Inchi: 1S/C17H14N2O2/c1-12-7-9-14(10-8-12)19-16(11-15(18-19)17(20)21)13-5-3-2-4-6-13/h2-11H,1H3,(H,20,21)
    • InChI Key: ZQCKHZYYTPVCSB-UHFFFAOYSA-N
    • SMILES: OC(C1C=C(C2C=CC=CC=2)N(C2C=CC(C)=CC=2)N=1)=O

Computed Properties

  • Exact Mass: 278.10562
  • Monoisotopic Mass: 278.105527694g/mol
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 1
  • Hydrogen Bond Acceptor Count: 3
  • Heavy Atom Count: 21
  • Rotatable Bond Count: 3
  • Complexity: 360
  • 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: 3.8
  • Topological Polar Surface Area: 55.1?2

Experimental Properties

  • PSA: 55.12

1H-Pyrazole-3-carboxylic acid, 1-(4-methylphenyl)-5-phenyl- Pricemore >>

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Additional information on 1H-Pyrazole-3-carboxylic acid, 1-(4-methylphenyl)-5-phenyl-

Comprehensive Overview of 1H-Pyrazole-3-carboxylic acid, 1-(4-methylphenyl)-5-phenyl- (CAS No. 62160-78-5)

1H-Pyrazole-3-carboxylic acid, 1-(4-methylphenyl)-5-phenyl- (CAS No. 62160-78-5) is a specialized organic compound belonging to the pyrazole family. Pyrazoles are heterocyclic aromatic compounds characterized by a five-membered ring structure containing two nitrogen atoms. This particular derivative is gaining attention in pharmaceutical and agrochemical research due to its unique structural properties and potential applications. The compound's molecular formula and structural features make it a promising candidate for drug discovery and material science.

The 1H-Pyrazole-3-carboxylic acid moiety is a critical functional group that contributes to the compound's reactivity and binding affinity. Researchers are particularly interested in its hydrogen bonding capabilities and electronic properties, which are essential for designing novel bioactive molecules. The presence of both 4-methylphenyl and phenyl substituents further enhances its versatility, allowing for modifications to optimize pharmacokinetic properties. This compound is often explored in the context of enzyme inhibition and receptor modulation, making it relevant to modern drug development.

In recent years, the demand for pyrazole derivatives has surged, driven by their applications in anti-inflammatory, antimicrobial, and anticancer therapies. A growing number of studies highlight the role of 1H-Pyrazole-3-carboxylic acid, 1-(4-methylphenyl)-5-phenyl- in targeting specific biological pathways. For instance, its potential as a COX-2 inhibitor has been investigated, aligning with the increasing focus on precision medicine and personalized therapeutics. These trends reflect the compound's relevance in addressing current healthcare challenges.

From a synthetic chemistry perspective, the preparation of CAS No. 62160-78-5 involves multi-step organic reactions, including cyclization and functional group interconversion. Researchers emphasize the importance of green chemistry principles in its synthesis, aiming to minimize environmental impact. The compound's solubility and stability under various conditions are also critical factors for industrial-scale production. As sustainability becomes a priority, innovations in catalytic methods and solvent-free reactions are being explored to improve efficiency.

The 1H-Pyrazole-3-carboxylic acid scaffold is not limited to pharmaceuticals; it also finds applications in material science and catalysis. Its ability to form coordination complexes with metals opens doors for designing advanced catalysts and sensors. Additionally, the compound's photophysical properties are being studied for potential use in organic electronics, such as OLEDs and photovoltaic devices. This multidisciplinary appeal underscores its significance in both academic and industrial research.

For researchers and manufacturers, understanding the structure-activity relationship (SAR) of 1-(4-methylphenyl)-5-phenyl-1H-pyrazole-3-carboxylic acid is crucial. Computational tools like molecular docking and QSAR modeling are frequently employed to predict its interactions with biological targets. These approaches align with the broader adoption of AI-driven drug discovery, a hot topic in the scientific community. By leveraging machine learning and big data analytics, scientists can accelerate the development of derivatives with enhanced efficacy.

In conclusion, 1H-Pyrazole-3-carboxylic acid, 1-(4-methylphenyl)-5-phenyl- (CAS No. 62160-78-5) represents a versatile and valuable compound with wide-ranging applications. Its relevance to drug discovery, material science, and sustainable chemistry positions it at the forefront of modern research. As advancements in synthetic methodologies and computational techniques continue, this compound is poised to play a pivotal role in addressing global challenges in healthcare and technology.

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