1-(1-methyl-4-nitro-1H-pyrazol-3-yl)ethanone

Base Information

• Chemical Name: 1-(1-methyl-4-nitro-1H-pyrazol-3-yl)ethanone
• CAS No.: 137890-10-9
• Molecular Formula: C6H7N3O3
• Molecular Weight: 169.13808
• Hs Code.: 2933199090
• DSSTox Substance ID: DTXSID70426894
• Wikidata: Q82239687
• Mol file: 137890-10-9.mol

Synonyms:1-(1-methyl-4-nitro-1H-pyrazol-3-yl)ethanone;137890-10-9;1-(1-methyl-4-nitropyrazol-3-yl)ethanone;1-(1-methyl-4-nitro-1H-pyrazol-3-yl)ethan-1-one;1-(1-Methyl-4-nitro-1H-pyrazol-3-yl)-ethanone;DTXSID70426894;Ethanone, 1-(1-methyl-4-nitro-1H-pyrazol-3-yl)- (9CI);4-nitro-3-acetyl-1-methylpyrazole;BBL016056;MFCD04968840;STK313220;AKOS000307565;AKOS015922328;VS-05114;BB 0261001;CS-0272106;EN300-229284;Ethanone,1-(1-methyl-4-nitro-1H-pyrazol-3-yl)-(9ci);1-(1-METHYL-4-NITRO-1H-PYRAZOL-3-YL)-1-ETHANONE

Chemical Property of 1-(1-methyl-4-nitro-1H-pyrazol-3-yl)ethanone

Chemical Property:

• Boiling Point: 331.0±22.0 °C(Predicted)
• PKA: -4.59±0.10(Predicted)
• PSA: 80.71000
• Density: 1.44±0.1 g/cm3(Predicted)
• LogP: 1.05410
• XLogP3: 0.1
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 1
• Exact Mass: 169.04874109
• Heavy Atom Count: 12
• Complexity: 213

Purity/Quality:

98%min ^*data from raw suppliers

1-(1-methyl-4-nitro-1H-pyrazol-3-yl)ethanone ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(=O)C1=NN(C=C1[N+](=O)[O-])C

Technology Process of 1-(1-methyl-4-nitro-1H-pyrazol-3-yl)ethanone

There total 2 articles about 1-(1-methyl-4-nitro-1H-pyrazol-3-yl)ethanone 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: 76.0%

1-(1-methyl-1H-pyrazol-3-yl)acetaldehyde (137890-04-1) → 1-(1-methyl-4-nitro-1H-pyrazol-3-yl)ethanone (137890-10-9)

Guidance literature:

With nitric acid; acetic anhydride; at 65 - 70 ℃; for 3h;

DOI:10.1007/BF00472519

Reference yield:

1-Methylpyrazole-3-carboxylic acid nitrile (79080-39-0) → 1-(1-methyl-4-nitro-1H-pyrazol-3-yl)ethanone (137890-10-9)

Guidance literature:

Multi-step reaction with 2 steps

1: 1) Mg / 1) ether, 2) ether, 30 min, reflux

2: 76 percent / HNO₃ (d=1.51), Ac₂O / 3 h / 65 - 70 °C

With nitric acid; acetic anhydride; magnesium;

DOI:10.1007/BF00472519

Reference yield:

1-(2-fluoro-6-methyl-phenyl)piperidin-4-ylamine + 1-(1-methyl-4-nitro-1H-pyrazol-3-yl)ethanone (137890-10-9) → [1-(2-fluoro-6-methylphenyl)piperidin-4-yl]-[1-(1-methyl-4-nitro-1H-pyrazol-3-yl)ethyl]amine

Guidance literature:

1-(2-fluoro-6-methyl-phenyl)piperidin-4-ylamine; 1-(1-methyl-4-nitro-1H-pyrazol-3-yl)ethanone; With acetic acid; In tetrahydrofuran; at 20 ℃; for 0.333333h;

With sodium tris(acetoxy)borohydride; In tetrahydrofuran; at 20 ℃; for 144h;

upstream raw materials:

1-(1-methyl-1H-pyrazol-3-yl)acetaldehyde

1-Methylpyrazole-3-carboxylic acid nitrile