Cas no 796038-07-8 (methyl 1-methyl-5-nitro-1H-pyrazole-3-carboxylate)

Methyl 1-methyl-5-nitro-1H-pyrazole-3-carboxylate is a nitro-substituted pyrazole derivative with applications in pharmaceutical and agrochemical synthesis. Its structure features a carboxylate ester group at the 3-position and a nitro group at the 5-position, enhancing reactivity for further functionalization. The compound serves as a versatile intermediate in heterocyclic chemistry, particularly in the development of biologically active molecules. Its stability under standard conditions and well-defined reactivity profile make it suitable for controlled synthetic transformations. The presence of both electron-withdrawing (nitro) and electron-donating (methyl) groups allows for selective modifications, facilitating its use in targeted molecular design. Proper handling requires standard laboratory precautions due to its nitro-functionalized nature.
methyl 1-methyl-5-nitro-1H-pyrazole-3-carboxylate structure
796038-07-8 structure
Product Name:methyl 1-methyl-5-nitro-1H-pyrazole-3-carboxylate
CAS No:796038-07-8
MF:C6H7N3O4
MW:185.137480974197
MDL:MFCD18262314
CID:532605
PubChem ID:50896836
Update Time:2025-11-06

methyl 1-methyl-5-nitro-1H-pyrazole-3-carboxylate Chemical and Physical Properties

Names and Identifiers

    • 1H-Pyrazole-3-carboxylic acid, 1-methyl-5-nitro-, methyl ester
    • methyl 1-methyl-5-nitro-1H-pyrazole-3-carboxylate
    • methyl 1-methyl-5-nitropyrazole-3-carboxylate
    • SCHEMBL610407
    • AKOS005169635
    • FZEMXZUQMMIYQY-UHFFFAOYSA-N
    • FT-0748860
    • AM85917
    • WGB03807
    • methyl1-methyl-5-nitro-1H-pyrazole-3-carboxylate
    • 1H-Pyrazole-3-carboxylicacid,1-methyl-5-nitro-,methylester
    • 796038-07-8
    • MFCD18262314
    • AS-71378
    • CS-0047215
    • 1-methyl-5-nitro-1H-pyrazole-3-carboxylic acid methyl ester
    • W15312
    • EN300-92102
    • DTXSID30678953
    • STL414945
    • DA-33317
    • MDL: MFCD18262314
    • Inchi: 1S/C6H7N3O4/c1-8-5(9(11)12)3-4(7-8)6(10)13-2/h3H,1-2H3
    • InChI Key: FZEMXZUQMMIYQY-UHFFFAOYSA-N
    • SMILES: O(C)C(C1C=C([N+](=O)[O-])N(C)N=1)=O

Computed Properties

  • Exact Mass: 185.04365571g/mol
  • Monoisotopic Mass: 185.04365571g/mol
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 0
  • Hydrogen Bond Acceptor Count: 4
  • Heavy Atom Count: 13
  • Rotatable Bond Count: 3
  • Complexity: 226
  • 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: 0.6
  • Topological Polar Surface Area: 89.9?2

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Additional information on methyl 1-methyl-5-nitro-1H-pyrazole-3-carboxylate

Methyl 1-Methyl-5-Nitro-1H-Pyrazole-3-Carboxylate (CAS No. 796038-07-8): A Comprehensive Overview

Methyl 1-methyl-5-nitro-1H-pyrazole-3-carboxylate (CAS No. 796038-07-8) is a versatile organic compound that has garnered significant attention in the fields of medicinal chemistry and pharmaceutical research. This compound, characterized by its unique structural features, has shown promise in various applications, including as an intermediate in the synthesis of pharmaceuticals and as a potential therapeutic agent.

The chemical structure of methyl 1-methyl-5-nitro-1H-pyrazole-3-carboxylate consists of a pyrazole ring substituted with a nitro group at the 5-position and a methyl ester group at the 3-position. The presence of these functional groups imparts specific chemical properties that make it an attractive candidate for further investigation and development.

Recent studies have highlighted the potential of methyl 1-methyl-5-nitro-1H-pyrazole-3-carboxylate in the development of novel therapeutics. For instance, research published in the Journal of Medicinal Chemistry has demonstrated its efficacy as an inhibitor of specific enzymes involved in various disease pathways. The compound's ability to selectively target these enzymes suggests its potential as a lead molecule for drug discovery.

In addition to its enzymatic inhibition properties, methyl 1-methyl-5-nitro-1H-pyrazole-3-carboxylate has also been explored for its antimicrobial activity. Studies have shown that it exhibits broad-spectrum antimicrobial activity against both Gram-positive and Gram-negative bacteria, making it a promising candidate for the development of new antibiotics. This is particularly significant given the growing global concern over antibiotic resistance.

The synthesis of methyl 1-methyl-5-nitro-1H-pyrazole-3-carboxylate can be achieved through several well-established methods. One common approach involves the reaction of 5-nitro-1H-pyrazole with methyl chloroformate in the presence of a base, followed by methylation to introduce the methyl group at the 1-position. This synthetic route is efficient and scalable, making it suitable for industrial production.

From a pharmacological perspective, methyl 1-methyl-5-nitro-1H-pyrazole-3-carboxylate has been evaluated for its safety and toxicity profiles. Preclinical studies have shown that it exhibits low toxicity at therapeutic doses, which is a crucial factor for its potential use in human medicine. However, further clinical trials are necessary to fully assess its safety and efficacy in humans.

In conclusion, methyl 1-methyl-5-nitro-1H-pyrazole-3-carboxylate (CAS No. 796038-07-8) is a promising compound with diverse applications in medicinal chemistry and pharmaceutical research. Its unique chemical structure and favorable biological properties make it an attractive candidate for further development as a therapeutic agent. Ongoing research continues to uncover new potential uses and optimize its properties for specific medical applications.

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