Cas no 887408-55-1 (2-4-formyl-3-(4-methoxyphenyl)-1H-pyrazol-1-ylacetic acid)

2-4-formyl-3-(4-methoxyphenyl)-1H-pyrazol-1-ylacetic acid is a specialized organic compound, characterized by its 1H-pyrazole ring fused with an acetic acid derivative. This molecule exhibits unique structural and chemical properties, including potent reactivity, which makes it a valuable building block for various chemical syntheses. Its distinct structural features, such as the formyl and methoxy groups, offer versatility in organic synthesis, facilitating the creation of complex molecular structures with tailored functionalities.
2-4-formyl-3-(4-methoxyphenyl)-1H-pyrazol-1-ylacetic acid structure
887408-55-1 structure
Product Name:2-4-formyl-3-(4-methoxyphenyl)-1H-pyrazol-1-ylacetic acid
CAS No:887408-55-1
MF:C13H12N2O4
MW:260.245383262634
MDL:MFCD05997906
CID:2128293
PubChem ID:974440
Update Time:2025-07-19

2-4-formyl-3-(4-methoxyphenyl)-1H-pyrazol-1-ylacetic acid Chemical and Physical Properties

Names and Identifiers

    • [4-Formyl-3-(4-methoxyphenyl)-1H-pyrazol-1-yl]-acetic acid
    • 2-4-formyl-3-(4-methoxyphenyl)-1H-pyrazol-1-ylacetic acid
    • AKOS000321337
    • 2-[4-formyl-3-(4-methoxyphenyl)-1h-pyrazol-1-yl]acetic acid
    • EN300-331586
    • STK501679
    • ALBB-008713
    • 2-(4-Formyl-3-(4-methoxyphenyl)-1H-pyrazol-1-yl)acetic acid
    • CS-0246487
    • SCHEMBL15330287
    • 2-(4-Formyl-3-(4-methoxyphenyl)-1H-pyrazol-1-yl)aceticacid
    • SR-01000285224
    • DB-362575
    • 2-[4-formyl-3-(4-methoxyphenyl)pyrazol-1-yl]acetic Acid
    • [4-formyl-3-(4-methoxyphenyl)-1H-pyrazol-1-yl]acetic acid
    • 865-703-4
    • MFCD05997906
    • SR-01000285224-1
    • 887408-55-1
    • Z111458162
    • [4-formyl-3-(4-methoxyphenyl)pyrazol-1-yl]acetic acid
    • MDL: MFCD05997906
    • Inchi: 1S/C13H12N2O4/c1-19-11-4-2-9(3-5-11)13-10(8-16)6-15(14-13)7-12(17)18/h2-6,8H,7H2,1H3,(H,17,18)
    • InChI Key: XHRPYZQGFKYPRQ-UHFFFAOYSA-N
    • SMILES: O(C)C1C=CC(=CC=1)C1C(C=O)=CN(CC(=O)O)N=1

Computed Properties

  • Exact Mass: 260.07970687Da
  • Monoisotopic Mass: 260.07970687Da
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 1
  • Hydrogen Bond Acceptor Count: 6
  • Heavy Atom Count: 19
  • Rotatable Bond Count: 5
  • Complexity: 329
  • 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: 81.4?2

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Additional information on 2-4-formyl-3-(4-methoxyphenyl)-1H-pyrazol-1-ylacetic acid

Introduction to 2-4-formyl-3-(4-methoxyphenyl)-1H-pyrazol-1-ylacetic acid (CAS No. 887408-55-1)

2-4-formyl-3-(4-methoxyphenyl)-1H-pyrazol-1-ylacetic acid, identified by its Chemical Abstracts Service (CAS) number 887408-55-1, is a specialized organic compound that has garnered significant attention in the field of pharmaceutical chemistry and bioorganic synthesis. This compound belongs to the pyrazole derivatives, a class of heterocyclic compounds known for their broad spectrum of biological activities and utility in drug development. The structural features of this molecule, particularly the presence of a formyl group and a methoxy-substituted phenyl ring, contribute to its unique reactivity and potential applications in medicinal chemistry.

Theformylgroup (–CHO) attached to the pyrazole ring introduces a site for condensation reactions, making it a valuable intermediate in the synthesis of more complex molecules. Additionally, the4-methoxyphenylring (anisole derivative) enhances the lipophilicity and electronic properties of the compound, which can be crucial for optimizing pharmacokinetic profiles in drug candidates. These structural attributes have positioned this compound as a promising scaffold for further derivatization and exploration in therapeutic research.

In recent years, there has been growing interest in pyrazole derivatives due to their demonstrated efficacy in various biological assays. Studies have highlighted the potential of these compounds as inhibitors of key enzymes and receptors involved in inflammatory pathways, cancer metabolism, and neurodegenerative diseases. The2-4-formyl-3-(4-methoxyphenyl)-1H-pyrazol-1-ylacetic acidstructure has been investigated for its ability to modulate such targets, with preliminary findings suggesting significant promise.

One of the most compelling aspects of this compound is its versatility as a building block in synthetic chemistry. The formyl group can participate in Schiff base formation, allowing for the creation of imine-linked derivatives that exhibit enhanced binding affinity or altered pharmacological properties. Furthermore, the methoxyphenyl moiety provides opportunities for further functionalization via electrophilic aromatic substitution or metal-catalyzed cross-coupling reactions. These synthetic pathways enable chemists to generate libraries of analogs with tailored properties for high-throughput screening.

Thepyrazol-1-ylacetic acidcore is particularly noteworthy for its role in medicinal chemistry. Pyrazole derivatives are well-documented for their anti-inflammatory, antimicrobial, and antitumor activities. The acetic acid side chain introduces a carboxylic functionality that can be esterified or amidated to improve solubility or target specificity. Such modifications are often critical in optimizing lead compounds during drug discovery pipelines.

Recent advancements in computational chemistry have further accelerated the exploration of2-4-formyl-3-(4-methoxyphenyl)-1H-pyrazol-1-ylacetic acid. Molecular docking studies have been employed to predict binding interactions with potential drug targets, such as kinases and proteases implicated in disease pathways. These virtual screening approaches have identified promising scaffolds for experimental validation, streamlining the process of hit-to-lead optimization.

In clinical research settings, this compound has been evaluated as part of preclinical investigations aimed at identifying novel therapeutic agents. Its structural motif aligns with known pharmacophores found in approved drugs, suggesting that it may exhibit favorable pharmacokinetic and pharmacodynamic profiles. While comprehensive clinical trials are still under way, early results are encouraging regarding its potential as an anti-inflammatory or anticancer agent.

The synthesis of2-4-formyl-3-(4-methoxyphenyl)-1H-pyrazol-1-ylacetic acidhas also seen innovation through green chemistry principles. Researchers have developed catalytic methods that minimize waste and energy consumption while improving yields. Such environmentally conscious approaches are increasingly important in modern drug development to ensure sustainability without compromising efficiency.

TheCAS No. 887408-55-1registry confirms its unique identity within chemical databases, facilitating accurate documentation and sharing among scientists worldwide. This standardized classification ensures that researchers can reliably access and reference this compound across academic and industrial collaborations.

The future directions for2-4-formyl-3-(4-methoxyphenyl)-1H-pyrazol-1-ylacetic acidinclude exploring its role in combination therapies and investigating mechanisms of action at a molecular level. By integrating insights from structural biology and biochemistry, scientists aim to elucidate how this compound interacts with biological systems to elicit therapeutic effects.

In summary,2-4-formyl-3-(4-methoxyphenyl)-1H-pyrazol-1-ylacetic acid(CAS No. 887408-55-1) represents a significant asset in pharmaceutical research due to its versatile structure and promising biological activity. Ongoing studies continue to uncover new applications for this compound, reinforcing its importance as a key intermediate and lead candidate in drug discovery efforts.

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