1-Methyl-3-nitro-1H-pyrazole

Base Information

• Chemical Name: 1-Methyl-3-nitro-1H-pyrazole
• CAS No.: 54210-32-1
• Molecular Formula: C4H5 N3 O2
• Molecular Weight: 127.103
• Hs Code.: 2933199090
• DSSTox Substance ID: DTXSID40202561
• Nikkaji Number: J479.007C
• Wikidata: Q83075861
• Mol file: 54210-32-1.mol

Synonyms:1-Methyl-3-nitro-1H-pyrazole;54210-32-1;1-Methyl-3-nitropyrazole;1H-Pyrazole, 1-methyl-3-nitro-;1-methyl-3-nitro-pyrazole;1H-Pyrazole,1-methyl-3-nitro-(9CI);3-Nitro-1-methylpyrazole;SCHEMBL4184592;DTXSID40202561;KLAQNTBUXCCZHC-UHFFFAOYSA-N;1-Methyl-3-nitro-1H-pyrazole #;BBL038293;MFCD03444368;STK301658;AKOS000307946;AKOS015922239;AB92328;AS-40901;AM20020605;CS-0061746;FT-0691130;EN300-125844;A830036

Chemical Property of 1-Methyl-3-nitro-1H-pyrazole

Chemical Property:

• Vapor Pressure: 0.0475mmHg at 25°C
• Melting Point: 81.0-82.0 °C
• Boiling Point: 244.4°C at 760 mmHg
• PKA: -2.49±0.10(Predicted)
• Flash Point: 101.6°C
• PSA: 63.64000
• Density: 1.44g/cm³
• LogP: 0.85150
• Storage Temp.: Sealed in dry,Room Temperature
• XLogP3: 0.4
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 0
• Exact Mass: 127.038176411
• Heavy Atom Count: 9
• Complexity: 122

Purity/Quality:

98%min ^*data from raw suppliers

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

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

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

Technology Process of 1-Methyl-3-nitro-1H-pyrazole

There total 8 articles about 1-Methyl-3-nitro-1H-pyrazole 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: 98.0%

1-methyl-1H-pyrazole (930-36-9) → 1-methyl-3-nitro-1H-pyrazole (54210-32-1)

Guidance literature:

With silica-sulfuric acid impregnated with bismuth nitrate; In tetrahydrofuran; at 20 ℃; for 6h; Reagent/catalyst; Green chemistry;

DOI:10.1002/jhet.1093

Reference yield: 84.0%

1-methyl-1H-pyrazole (930-36-9) → 1-methyl-3-nitro-1H-pyrazole (54210-32-1) + 1-methyl-4-nitropyrazole (3994-50-1,82208-47-7)

Guidance literature:

With bismuth(III) nitrate; In tetrahydrofuran; at 20 ℃; for 2.5h;

DOI:10.1016/j.catcom.2011.12.016

Reference yield: 80.3%

3-nitro-1H-pyrazole (26621-44-3) + methyl iodide (74-88-4) → 1-methyl-5-nitropyrazole (54210-33-2) + 1-methyl-3-nitro-1H-pyrazole (54210-32-1)

Guidance literature:

With potassium hydroxide; In diethyl ether; ethanol; at 40 ℃; for 0.75h;

DOI:10.1007/BF00949685

upstream raw materials:

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

3-nitro-1H-pyrazole

methyl iodide

dimethyl sulfate

Downstream raw materials:

1-methyl-3,4-dinitropyrazole

1-methyl-4-aminopyrazole

methyl-1 amino-3 pyrazole

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

Refernces

• 1、 -. "ALK KINASE INHIBITOR, AND PREPARATION METHOD AND USE THEREOF". Paragraph 0358; 0359; 0360. . Retrieved 2017/04/18.
• 2、 Ravi,Gore, Girish M.,Tewari, Surya P.,Sikder, Arun K.. "A simple and environmentally benign nitration of pyrazoles by impregnated bismuth nitrate". . p. 1322 - 1327. Retrieved 2014/01/06.