Ethyl 5-amino-1-(3-nitrophenyl)pyrazole-4-carboxylate

Base Information

• Chemical Name: Ethyl 5-amino-1-(3-nitrophenyl)pyrazole-4-carboxylate
• CAS No.: 16459-34-0
• Molecular Formula: C12H12 N4 O4
• Molecular Weight: 276.252
• Hs Code.: 2933199090
• DSSTox Substance ID: DTXSID40495911
• Wikidata: Q82344341
• Mol file: 16459-34-0.mol

Synonyms:16459-34-0;ETHYL 5-AMINO-1-(3-NITROPHENYL)PYRAZOLE-4-CARBOXYLATE;Ethyl 5-amino-1-(3-nitrophenyl)-1H-pyrazole-4-carboxylate;SCHEMBL4165578;DTXSID40495911;MFCD06795954;1H-Pyrazole-4-carboxylic acid, 5-amino-1-(3-nitrophenyl)-, ethyl ester;AKOS005201038;AS-11503;A919761;J-010152

Chemical Property of Ethyl 5-amino-1-(3-nitrophenyl)pyrazole-4-carboxylate

Chemical Property:

• Melting Point: 194-196 °C
• Boiling Point: 456.5±35.0 °C(Predicted)
• PKA: 0.43±0.14(Predicted)
• PSA: 115.96000
• Density: 1.45±0.1 g/cm3(Predicted)
• LogP: 2.64380
• XLogP3: 2.1
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 4
• Exact Mass: 276.08585488
• Heavy Atom Count: 20
• Complexity: 373

Purity/Quality:

97% ^*data from raw suppliers

Ethyl5-amino-1-(3-nitrophenyl)pyrazole-4-carboxylate ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCOC(=O)C1=C(N(N=C1)C2=CC(=CC=C2)[N+](=O)[O-])N

Technology Process of Ethyl 5-amino-1-(3-nitrophenyl)pyrazole-4-carboxylate

There total 2 articles about Ethyl 5-amino-1-(3-nitrophenyl)pyrazole-4-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:

ethyl (ethoxymethylene)cyanoacetate (42466-67-1,42466-69-3) → 5-amino-1-(3-nitro-phenyl)-1H-pyrazole-4-carboxylic acid ethyl ester (16459-34-0)

Guidance literature:

3-nitrophenylhydrazine hydrochloride; With sodium hydroxide; In ethanol; for 0.5h;

ethyl (ethoxymethylene)cyanoacetate; In ethanol; at 80 ℃; for 2h;

Reference yield:

→ 5-amino-1-(3-nitro-phenyl)-1H-pyrazole-4-carboxylic acid ethyl ester (16459-34-0)

Guidance literature:

/BRN= 743208/, /BRN= 878814/, A., Erhitzen;

Reference yield:

4-bromo-N-(4-chloro-phenyl)-benzimidoylchloride (1056937-39-3) + 5-amino-1-(3-nitro-phenyl)-1H-pyrazole-4-carboxylic acid ethyl ester (16459-34-0) → 6-(4-bromo-phenyl)-5-(4-chloro-phenyl)-1-(3-nitro-phenyl)-1,5-dihydro-pyrazolo[3,4-d]pyrimidin-4-one

Guidance literature:

at 170 ℃; for 6h; Neat (no solvent);

upstream raw materials:

ethyl (ethoxymethylene)cyanoacetate

Downstream raw materials:

1-(3-amino-phenyl)-6-(4-bromo-phenyl)-5-(4-chloro-phenyl)-1,5-dihydro-pyrazolo[3,4-d]pyrimidin-4-one

C₂₅H₁₉BrClN₅O₅S₂

N-(3-{5-(4-chloro-phenyl)-4-oxo-6-[4-(4,4,5,5-tetramethyl-[1,3,2]dioxaborolan-2-yl)phenyl]-4,5-dihydro-pyrazolo[3,4-d]pyrimidin-1-yl}-phenyl)-methanesulfonamide

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