Cas no 1006494-81-0 (1-(3-methylphenyl)methyl-1H-pyrazole-4-carboxylic acid)

1-(3-Methylphenyl)methyl-1H-pyrazole-4-carboxylic acid is a pyrazole derivative featuring a carboxyl functional group at the 4-position and a 3-methylbenzyl substituent at the 1-position. This compound serves as a versatile intermediate in organic synthesis, particularly in the development of pharmaceuticals and agrochemicals. Its structural framework allows for further functionalization, making it valuable for constructing more complex molecules. The presence of the carboxylic acid group enhances its reactivity in coupling reactions, esterifications, and amide formations. The 3-methylbenzyl moiety contributes to lipophilicity, potentially improving bioavailability in drug design applications. This compound is typically characterized by high purity and stability, ensuring reliable performance in synthetic workflows.
1-(3-methylphenyl)methyl-1H-pyrazole-4-carboxylic acid structure
1006494-81-0 structure
Product Name:1-(3-methylphenyl)methyl-1H-pyrazole-4-carboxylic acid
CAS No:1006494-81-0
MF:C12H12N2O2
MW:216.235882759094
MDL:MFCD06805380
CID:3059078
PubChem ID:19620031
Update Time:2025-05-20

1-(3-methylphenyl)methyl-1H-pyrazole-4-carboxylic acid Chemical and Physical Properties

Names and Identifiers

    • 1-(3-Methyl-benzyl)-1H-pyrazole-4-carboxylic acid
    • 1-(3-Methyl-benzyl)-1H-pyrazole-4-carboxylicacid
    • 1-(3-methylphenyl)methyl-1H-pyrazole-4-carboxylic acid
    • SCHEMBL15154988
    • 1-(3-methylbenzyl)-1H-pyrazole-4-carboxylic acid
    • 1-[(3-methylphenyl)methyl]pyrazole-4-carboxylic acid
    • 1-(3-methylbenzyl)-1H-pyrazole-4-carboxylicacid
    • MFCD06805380
    • DB-017228
    • CS-0264363
    • EN300-92655
    • BBL040305
    • 1006494-81-0
    • GQB49481
    • 1-[(3-methylphenyl)methyl]-1H-pyrazole-4-carboxylic acid
    • AKOS000309072
    • STK350147
    • MDL: MFCD06805380
    • Inchi: 1S/C12H12N2O2/c1-9-3-2-4-10(5-9)7-14-8-11(6-13-14)12(15)16/h2-6,8H,7H2,1H3,(H,15,16)
    • InChI Key: PBGWCCZEAHKYKB-UHFFFAOYSA-N
    • SMILES: OC(C1C=NN(C=1)CC1C=CC=C(C)C=1)=O

Computed Properties

  • Exact Mass: 216.089877630Da
  • Monoisotopic Mass: 216.089877630Da
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 1
  • Hydrogen Bond Acceptor Count: 4
  • Heavy Atom Count: 16
  • Rotatable Bond Count: 3
  • Complexity: 257
  • 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: 1.7
  • Topological Polar Surface Area: 55.1?2

Experimental Properties

  • Density: 1.2±0.1 g/cm3
  • Boiling Point: 433.2±33.0 °C at 760 mmHg
  • Flash Point: 215.8±25.4 °C
  • Vapor Pressure: 0.0±1.1 mmHg at 25°C

1-(3-methylphenyl)methyl-1H-pyrazole-4-carboxylic acid Security Information

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Additional information on 1-(3-methylphenyl)methyl-1H-pyrazole-4-carboxylic acid

1-(3-methylphenyl)methyl-1H-pyrazole-4-carboxylic acid: A Comprehensive Overview

The compound 1-(3-methylphenyl)methyl-1H-pyrazole-4-carboxylic acid, identified by the CAS number 1006494-81-0, is a fascinating molecule with significant potential in various scientific and industrial applications. This compound belongs to the class of pyrazole derivatives, which have garnered considerable attention in recent years due to their versatile chemical properties and biological activities. The structure of this compound consists of a pyrazole ring substituted with a methyl group at the 1-position and a carboxylic acid group at the 4-position, along with a 3-methylphenyl group attached to the methyl substituent. This unique combination of functional groups makes it an intriguing subject for both academic research and practical applications.

Recent studies have highlighted the importance of pyrazole derivatives in drug discovery, particularly in the development of anti-inflammatory, anticancer, and antimicrobial agents. The 1-(3-methylphenyl)methyl-1H-pyrazole-4-carboxylic acid compound has shown promising results in preliminary biological assays, suggesting its potential as a lead molecule for therapeutic interventions. Researchers have explored its ability to inhibit key enzymes involved in inflammatory pathways, making it a candidate for anti-inflammatory drug development. Additionally, its cytotoxic effects on cancer cell lines have been investigated, indicating its potential role in anticancer therapy.

The synthesis of 1-(3-methylphenyl)methyl-1H-pyrazole-4-carboxylic acid involves a multi-step process that typically begins with the preparation of the pyrazole ring. This is followed by functionalization at specific positions to introduce the desired substituents. Recent advancements in synthetic chemistry have enabled more efficient and selective methods for constructing such complex molecules. For instance, the use of microwave-assisted synthesis has been reported to significantly reduce reaction times while maintaining high yields and purity levels.

In terms of applications, this compound has found utility in material science as well. Its ability to form stable complexes with metal ions has been exploited in the development of novel coordination polymers and metal-organic frameworks (MOFs). These materials exhibit unique properties such as high surface area, porosity, and tunable functionality, making them ideal for gas storage, catalysis, and sensing applications. The incorporation of 1-(3-methylphenyl)methyl-1H-pyrazole-4-carboxylic acid into MOFs has been shown to enhance their stability under harsh conditions, broadening their applicability.

The environmental impact of synthetic compounds is a growing concern in modern chemistry. In response to this, researchers have investigated the biodegradability and eco-friendly synthesis routes for 1-(3-methylphenyl)methyl-1H-pyrazole-4-carboxylic acid. Studies indicate that under specific microbial conditions, this compound can undergo biodegradation, reducing its persistence in the environment. Furthermore, green chemistry approaches such as using renewable feedstocks and catalytic systems have been employed to minimize the ecological footprint associated with its production.

In conclusion, 1-(3-methylphenyl)methyl-1H-pyrazole-4-carboxylic acid (CAS No. 1006494-81-0) is a multifaceted compound with diverse applications across various fields. Its chemical versatility, combined with recent advancements in synthesis and application techniques, positions it as a valuable asset in both academic research and industrial development. As ongoing studies continue to uncover new properties and uses for this compound, its significance in the scientific community is expected to grow further.

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