3-Nitro-N-(5-oxo-1-(2,4,6-trichlorophenyl)-4,5-dihydro-1H-pyrazol-3-yl)benzamide

Base Information

• Chemical Name: 3-Nitro-N-(5-oxo-1-(2,4,6-trichlorophenyl)-4,5-dihydro-1H-pyrazol-3-yl)benzamide
• CAS No.: 63134-25-8
• Molecular Formula: C16H9Cl3N4O4
• Molecular Weight: 427.631
• Hs Code.: 2933199090
• European Community (EC) Number: 263-916-1
• DSSTox Substance ID: DTXSID5069708
• Nikkaji Number: J38.279E
• Wikidata: Q72510365
• Mol file: 63134-25-8.mol

Synonyms:63134-25-8;3-Nitro-N-(5-oxo-1-(2,4,6-trichlorophenyl)-4,5-dihydro-1H-pyrazol-3-yl)benzamide;3-nitro-N-[5-oxo-1-(2,4,6-trichlorophenyl)-4H-pyrazol-3-yl]benzamide;C16H9Cl3N4O4;EINECS 263-916-1;Benzamide, N-[4,5-dihydro-5-oxo-1-(2,4,6-trichlorophenyl)-1H-pyrazol-3-yl]-3-nitro-;1-(2',4',6'-trichlorophenyl)-3-(3-nitrobenzamido)-5-pyrazolone;3-nitro-N-[5-oxo-1-(2,4,6-trichlorophenyl)-4,5-dihydro-1H-pyrazol-3-yl]benzamide;Benzamide, N-(4,5-dihydro-5-oxo-1-(2,4,6-trichlorophenyl)-1H-pyrazol-3-yl)-3-nitro-;N-(4,5-Dihydro-5-oxo-1-(2,4,6-trichlorophenyl)-1H-pyrazol-3-yl)-3-nitrobenzamide;N-[4,5-dihydro-5-oxo-1-(2,4,6-trichlorophenyl)-1H-pyrazol-3-yl]-3-nitrobenzamide;SCHEMBL9345251;DTXSID5069708;C16-H9-Cl3-N4-O4;STK002392;AKOS003671942;FT-0654638;A834231;1-(2,4,6-trichlorophenyl)-3-(3-nitrobenzamido)-5-oxo-2-pyrazoline;1-(2,4,6-Trichlorophenyl)-3-(3-nitrobenzoylamino)-5(4H)-pyrazolone;3-(3-nitrobenzamido)-1-(2,4,6-trichlorophenyl)-4,5-dihydropyrazol-5-one;3-nitro-N-[3-oxo-2-(2,4,6-trichlorophenyl)-1H-pyrazol-5-yl]benzamide

Chemical Property of 3-Nitro-N-(5-oxo-1-(2,4,6-trichlorophenyl)-4,5-dihydro-1H-pyrazol-3-yl)benzamide

Chemical Property:

• Melting Point: 311-315 °C
• Refractive Index: 1.72
• PKA: 7.48±0.20(Predicted)
• PSA: 107.59000
• Density: 1.69 g/cm³
• LogP: 4.44990
• XLogP3: 3.9
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 3
• Exact Mass: 425.968938
• Heavy Atom Count: 27
• Complexity: 644

Purity/Quality:

99% ^*data from raw suppliers

3-Nitro-N-(5-oxo-1-(2,4,6-trichlorophenyl)-4,5-dihydro-1H-pyrazol-3-yl)benzamide 95+% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1C(=NN(C1=O)C2=C(C=C(C=C2Cl)Cl)Cl)NC(=O)C3=CC(=CC=C3)[N+](=O)[O-]

Technology Process of 3-Nitro-N-(5-oxo-1-(2,4,6-trichlorophenyl)-4,5-dihydro-1H-pyrazol-3-yl)benzamide

There total 1 articles about 3-Nitro-N-(5-oxo-1-(2,4,6-trichlorophenyl)-4,5-dihydro-1H-pyrazol-3-yl)benzamide 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: 80%

3-amino-1-(2',4',6'-trichlorophenyl)-4,5-dihydropyrazol-5(1H)-one (27241-31-2) + m-nitrobenzoic acid chloride (121-90-4) → 3-(3''-nitrobenzoylamino)-1-(2',4',6'-trichlorophenyl)-4,5-dihydropyrazol-5(1H)-one (63134-25-8)

Guidance literature:

DOI:10.1007/s11167-005-0274-3

Reference yield: 99%

3-(3''-nitrobenzoylamino)-1-(2',4',6'-trichlorophenyl)-4,5-dihydropyrazol-5(1H)-one (63134-25-8) → 3-(3''-aminobenzoylamino)-1-(2',4',6'-trichlorophenyl)-4,5-dihydropyrazol-5(1H)-one (40567-18-8)

Guidance literature:

With hydrogen; sodium carbonate; Pt/Al₂O₃; In water; at 60 - 80 ℃; under 7500.6 - 22501.8 Torr;

DOI:10.1023/A:1012491515950

Reference yield:

3-(3''-nitrobenzoylamino)-1-(2',4',6'-trichlorophenyl)-4,5-dihydropyrazol-5(1H)-one (63134-25-8) → 3-[3-(2'',4''-di-tert-pentyl)phenoxyacetamido]benzoylamino-1-(2',4',6'-trichlorophenyl)-4,5-dihydropyrazol-5(1H)-one (31188-91-7)

Guidance literature:

Multi-step reaction with 2 steps

1: 97.1 percent / N₂H₄*H₂O; NaOH / Pt/BaSO₄ / H₂O / 40 °C

With sodium hydroxide; hydrazine hydrate; barium sulfate; platinum; In water;

DOI:10.1007/s11167-005-0274-3

upstream raw materials:

3-amino-1-(2',4',6'-trichlorophenyl)-4,5-dihydropyrazol-5(1H)-one

m-nitrobenzoic acid chloride

Downstream raw materials:

3-(3''-aminobenzoylamino)-1-(2',4',6'-trichlorophenyl)-4,5-dihydropyrazol-5(1H)-one

3-[3-(2'',4''-di-tert-pentyl)phenoxyacetamido]benzoylamino-1-(2',4',6'-trichlorophenyl)-4,5-dihydropyrazol-5(1H)-one

Refernces