Cas no 117784-22-2 (Methyl 4-(pyridin-4-yl)-1H-pyrazole-3-carboxylate)

Methyl 4-(pyridin-4-yl)-1H-pyrazole-3-carboxylate is a heterocyclic compound featuring a pyrazole core substituted with a pyridinyl group at the 4-position and a methoxycarbonyl group at the 3-position. This structure imparts versatility in synthetic applications, particularly in medicinal chemistry and agrochemical research, where it serves as a key intermediate for the development of biologically active molecules. The pyridine and pyrazole moieties contribute to its potential as a ligand in coordination chemistry or as a scaffold for pharmacophore design. Its well-defined reactivity and stability under standard conditions make it suitable for further functionalization, enabling tailored modifications for target-specific applications.
Methyl 4-(pyridin-4-yl)-1H-pyrazole-3-carboxylate structure
117784-22-2 structure
Product Name:Methyl 4-(pyridin-4-yl)-1H-pyrazole-3-carboxylate
CAS No:117784-22-2
MF:C10H9N3O2
MW:203.197361707687
CID:1038421
PubChem ID:14171452
Update Time:2025-06-13

Methyl 4-(pyridin-4-yl)-1H-pyrazole-3-carboxylate Chemical and Physical Properties

Names and Identifiers

    • Methyl 4-(pyridin-4-yl)-1H-pyrazole-3-carboxylate
    • methyl 4-pyridin-4-yl-1H-pyrazole-5-carboxylate
    • 3-carbomethoxy-4-(4-pyridyl)pyrazole
    • AK100730
    • ANW-69979
    • CTK8C3345
    • KB-256829
    • 117784-22-2
    • DTXSID00556895
    • Methyl 4-(pyridin-4-yl)-1H-pyrazole-5-carboxylate
    • 1H-Pyrazole-3-carboxylic acid, 4-(4-pyridinyl)-, methyl ester
    • Methyl4-(pyridin-4-yl)-1H-pyrazole-3-carboxylate
    • MDL： MFCD23135777
    • Inchi： 1S/C10H9N3O2/c1-15-10(14)9-8(6-12-13-9)7-2-4-11-5-3-7/h2-6H,1H3,(H,12,13)
    • InChI Key： SOXZUDICJVTYRI-UHFFFAOYSA-N
    • SMILES： O(C)C(C1=C(C=NN1)C1C=CN=CC=1)=O

Computed Properties

  • Exact Mass: 203.06900
  • Monoisotopic Mass: 203.069476538g/mol
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 1
  • Hydrogen Bond Acceptor Count: 5
  • Heavy Atom Count: 15
  • Rotatable Bond Count: 3
  • Complexity: 229
  • 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
  • Topological Polar Surface Area: 67.9?2

Experimental Properties

  • PSA: 67.87000
  • LogP: 1.25830

Methyl 4-(pyridin-4-yl)-1H-pyrazole-3-carboxylate Customs Data

  • HS CODE：2933990090
  • Customs Data：

    China Customs Code:

    2933990090

    Overview:

    2933990090. Other heterocyclic compounds containing only nitrogen heteroatoms. VAT:17.0%. Tax refund rate:13.0%. Regulatory conditions:nothing. MFN tariff:6.5%. general tariff:20.0%

    Declaration elements:

    Product Name, component content, use to, Please indicate the appearance of Urotropine, 6- caprolactam please indicate the appearance, Signing date

    Summary:

    2933990090. heterocyclic compounds with nitrogen hetero-atom(s) only. VAT:17.0%. Tax rebate rate:13.0%. . MFN tariff:6.5%. General tariff:20.0%

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Methyl 4-(pyridin-4-yl)-1H-pyrazole-3-carboxylate Production Method

Methyl 4-(pyridin-4-yl)-1H-pyrazole-3-carboxylate Related Literature

Additional information on Methyl 4-(pyridin-4-yl)-1H-pyrazole-3-carboxylate

Methyl 4-(pyridin-4-yl)-1H-pyrazole-3-carboxylate (CAS No. 117784-22-2): A Comprehensive Overview

Methyl 4-(pyridin-4-yl)-1H-pyrazole-3-carboxylate, identified by its CAS number 117784-22-2, is a significant compound in the field of pharmaceutical chemistry and bioorganic synthesis. This heterocyclic compound features a pyrazole core substituted with a methyl ester group and a pyridine moiety, making it a versatile intermediate in the development of various pharmacologically active molecules.

The structural motif of Methyl 4-(pyridin-4-yl)-1H-pyrazole-3-carboxylate positions it as a valuable building block for medicinal chemists. The presence of both pyrazole and pyridine rings endows the compound with unique electronic and steric properties, which can be exploited to modulate biological activity. Recent advancements in drug discovery have highlighted the importance of such multifunctional scaffolds in designing novel therapeutic agents.

In the realm of academic research, Methyl 4-(pyridin-4-yl)-1H-pyrazole-3-carboxylate has been extensively studied for its potential applications in the synthesis of kinase inhibitors, antiviral agents, and anti-inflammatory drugs. The pyrazole ring is known for its ability to interact with biological targets such as enzymes and receptors, while the pyridine substituent can enhance solubility and metabolic stability. These characteristics make it an attractive candidate for further development.

Recent publications have demonstrated the utility of this compound in the design of small-molecule inhibitors targeting various diseases. For instance, researchers have explored its derivatives as potential treatments for cancer and neurodegenerative disorders. The ability to fine-tune the pharmacophore by modifying the substituents on the pyrazole and pyridine rings allows for the creation of highly specific and potent compounds.

The synthesis of Methyl 4-(pyridin-4-yl)-1H-pyrazole-3-carboxylate involves multi-step organic reactions that require precise control over reaction conditions. Common synthetic routes include condensation reactions between appropriately substituted pyridine derivatives and hydrazine hydrate, followed by esterification to introduce the methyl carboxylate group. Advances in catalytic methods have also enabled more efficient and sustainable synthetic pathways, reducing waste and improving yields.

From a computational chemistry perspective, the molecular properties of Methyl 4-(pyridin-4-yl)-1H-pyrazole-3-carboxylate have been thoroughly investigated using various modeling techniques. Quantum mechanical calculations have provided insights into its electronic structure, allowing researchers to predict its reactivity and interaction with biological targets. These computational studies are crucial for guiding experimental efforts and optimizing drug-like properties.

The pharmacological profile of derivatives of Methyl 4-(pyridin-4-yl)-1H-pyrazole-3-carboxylate has been evaluated through in vitro and in vivo studies. These investigations have revealed promising activities against a range of diseases, including infectious diseases and chronic conditions. The compound's ability to modulate key biological pathways makes it a valuable asset in drug discovery pipelines.

In conclusion, Methyl 4-(pyridin-4-yl)-1H-pyrazole-3-carboxylate (CAS No. 117784-22-2) is a versatile and highly functional compound with significant potential in pharmaceutical research. Its unique structural features and biological activities make it an important intermediate for developing novel therapeutic agents. As research continues to uncover new applications for this compound, its importance in drug discovery is likely to grow even further.

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