1-methyl-4-nitro-1H-pyrazole-3-carboxylate

Base Information

• Chemical Name: 1-methyl-4-nitro-1H-pyrazole-3-carboxylate
• CAS No.: 4598-86-1
• Molecular Formula: C5H5N3O4
• Molecular Weight: 171.112
• Hs Code.: 2933199090
• DSSTox Substance ID: DTXSID30963472
• Wikidata: Q82945331
• Mol file: 4598-86-1.mol

Synonyms:SCHEMBL15971403;DTXSID30963472;1-methyl-4-nitro-1H-pyrazole-3-carboxylate

Chemical Property of 1-methyl-4-nitro-1H-pyrazole-3-carboxylate

Chemical Property:

• Vapor Pressure: 4.39E-07mmHg at 25°C
• Melting Point: 170-173 °C
• Refractive Index: 1.675
• Boiling Point: 399 °C at 760 mmHg
• PKA: 1.43±0.41(Predicted)
• Flash Point: 195.1 °C
• PSA: 100.94000
• Density: 1.72g/cm³
• LogP: 0.54970
• Storage Temp.: 2-8°C
• XLogP3: 0.6
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 0
• Exact Mass: 170.02018062
• Heavy Atom Count: 12
• Complexity: 208

Purity/Quality:

99.3% ^*data from raw suppliers

1-Methyl-4-nitro-1H-pyrazole-3-carboxylicAcid ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xi
• Hazard Codes: Xi

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CN1C=C(C(=N1)C(=O)[O-])[N+](=O)[O-]

Technology Process of 1-methyl-4-nitro-1H-pyrazole-3-carboxylate

There total 7 articles about 1-methyl-4-nitro-1H-pyrazole-3-carboxylate which guide to synthetic route it. The literature collected by LookChem mainly comes from the sharing of users and the free literature resources found by Internet computing technology. We keep the original model of the professional version of literature to make it easier and faster for users to retrieve and use. At the same time, we analyze and calculate the most feasible synthesis route with the highest yield for your reference as below:

synthetic route:

Reference yield: 100.0%

1-methyl-4-nitro-1H-pyrazole-3-carboxylic acid methyl ester (400877-57-8) → 1-methyl-4-nitro-1H-pyrazole-3-carboxylic acid (4598-86-1)

Guidance literature:

With potassium hydroxide; In ethanol;

DOI:10.1016/j.tetlet.2009.02.223

Reference yield: 81.0%

1-methylpyrazole-3-carboxylic acid (25016-20-0) → 1-methyl-4-nitro-1H-pyrazole-3-carboxylic acid (4598-86-1)

Guidance literature:

With sulfuric acid; nitric acid; at 80 ℃; for 3h;

DOI:10.1007/BF00842843

Reference yield: 58.3%

4-iodo-1-methyl-1H-pyrazole-3-carboxylic acid (6647-98-9) → 1-methyl-4-nitro-1H-pyrazole-3-carboxylic acid (4598-86-1)

Guidance literature:

With sulfuric acid; nitric acid; at 55 ℃; for 6h;

DOI:10.1007/BF01431120

upstream raw materials:

1-methylpyrazole-3-carboxylic acid

4-iodo-1-methyl-1H-pyrazole-3-carboxylic acid

1-methyl-4-nitro-1H-pyrazole-3-carboxylic acid methyl ester

Methyl p-tolyl sulfone

Downstream raw materials:

N-cyclopentyl-1-methyl-4-nitro-1H-pyrazole-3-carboxamide

1-methyl-4-nitro-1H-pyrazole-3-carboxamide

1-methyl-4-nitro-1H-pyrazole-3-carbonitrile

4-amino-1-methyl-1H-pyrazole-3-carbonitrile

Refernces

• 1、 Yuan, Xinrui,Wu, Hanshu,Bu, Hong,Zheng, Peiyuan,Zhou, Jinpei,Zhang, Huibin. "Design, synthesis and biological evaluation of pyridone–aminal derivatives as MNK1/2 inhibitors". . p. 1211 - 1225. Retrieved 2019/02/28.
• 2、 -. "2-AZABICYCLO[3.1.1] DERIVATIVES AS ANTAGONISTS OF THE OREXIN-1 AND OREXIN-2 RECEPTORS". Page/Page column 77. . Retrieved 2019/05/15.