Ethyl 5-amino-1-(3-chlorophenyl)-4-cyano-1H-pyrazole-3-carboxylate

Base Information

• Chemical Name: Ethyl 5-amino-1-(3-chlorophenyl)-4-cyano-1H-pyrazole-3-carboxylate
• CAS No.: 96734-87-1
• Molecular Formula: C₁₃H₁₁ClN₄O₂
• Molecular Weight: 290.709
• DSSTox Substance ID: DTXSID60540477
• Mol file: 96734-87-1.mol

Synonyms:96734-87-1;Ethyl 5-amino-1-(3-chlorophenyl)-4-cyano-1H-pyrazole-3-carboxylate;ETHYL 5-AMINO-1-(3-CHLOROPHENYL)-4-CYANOPYRAZOLE-3-CARBOXYLATE;DTXSID60540477;WDA73487;Ethyl5-amino-1-(3-chlorophenyl)-4-cyano-1H-pyrazole-3-carboxylate;MFCD09835738;AKOS015854688;BS-23561

Chemical Property of Ethyl 5-amino-1-(3-chlorophenyl)-4-cyano-1H-pyrazole-3-carboxylate

Chemical Property:

• Melting Point: 175 °C(Solv: ethanol (64-17-5))
• Boiling Point: 522.6±50.0 °C(Predicted)
• PKA: -2.15±0.14(Predicted)
• PSA: 93.93000
• Density: 1.40±0.1 g/cm3(Predicted)
• LogP: 2.73748
• Storage Temp.: 2-8°C
• XLogP3: 3
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 4
• Exact Mass: 290.0570533
• Heavy Atom Count: 20
• Complexity: 410

Purity/Quality:

97% ^*data from raw suppliers

Ethyl5-amino-1-(3-chlorophenyl)-4-cyanopyrazole-3-carboxylate ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCOC(=O)C1=NN(C(=C1C#N)N)C2=CC(=CC=C2)Cl
• Uses: Ethyl 5-amino-1-(3-chlorophenyl)-4-cyanopyrazole-3-carboxylate

Technology Process of Ethyl 5-amino-1-(3-chlorophenyl)-4-cyano-1H-pyrazole-3-carboxylate

There total 2 articles about Ethyl 5-amino-1-(3-chlorophenyl)-4-cyano-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: 80.0%

ethyl 2-chloro-2-(2-(3-chlorophenyl)hydrazono)acetate (35229-83-5) + malononitrile (109-77-3) → 1-(3-chlorophenyl)-3-carbethoxy-4-cyano-5-aminopyrazole (96734-87-1)

Guidance literature:

With sodium ethanolate; In diethyl ether; ethanol; for 12h; Ambient temperature;

Reference yield:

3-chloro-aniline (108-42-9) → 1-(3-chlorophenyl)-3-carbethoxy-4-cyano-5-aminopyrazole (96734-87-1)

Guidance literature:

Multi-step reaction with 2 steps

1: 1.) sodium nitrite, 6N HCl; 2.) sodium acetate / 1.) water; 2.) water, ethanol, 0 - 5 deg C, 3 h -> overnight

2: 80 percent / sodium ethoxide / ethanol; diethyl ether / 12 h / Ambient temperature

With hydrogenchloride; sodium ethanolate; sodium acetate; sodium nitrite; In diethyl ether; ethanol;

upstream raw materials:

ethyl 2-chloro-2-(2-(3-chlorophenyl)hydrazono)acetate

malononitrile

3-chloro-aniline

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