1H-pyrazole-4-carbonitrile, 5-amino-1-(2,4-dichlorophenyl)-

Base Information

• Chemical Name: 1H-pyrazole-4-carbonitrile, 5-amino-1-(2,4-dichlorophenyl)-
• CAS No.: 58791-79-0
• Molecular Formula: C10H6 Cl2 N4
• Molecular Weight: 253.09
• DSSTox Substance ID: DTXSID6073572
• Wikidata: Q82002011
• Mol file: 58791-79-0.mol

Synonyms:58791-79-0;5-amino-1-(2,4-dichlorophenyl)-1H-pyrazole-4-carbonitrile;1H-pyrazole-4-carbonitrile, 5-amino-1-(2,4-dichlorophenyl)-;5-amino-1-(2,4-dichlorophenyl)pyrazole-4-carbonitrile;Maybridge1_001730;5-Amino-4-cyano-1-(2,4-dichlorophenyl)pyrazole;DTXSID6073572;SCHEMBL10608500;HMS546G14;MFCD00067795;AKOS000260571;CCG-233732;LS-128076;EN300-296000;Z335439140

Chemical Property of 1H-pyrazole-4-carbonitrile, 5-amino-1-(2,4-dichlorophenyl)-

Chemical Property:

• Vapor Pressure: 2.01E-08mmHg at 25°C
• Melting Point: 141-142 °C(Solv: ethanol (64-17-5); water (7732-18-5))
• Boiling Point: 453.8°Cat760mmHg
• PKA: -1.70±0.10(Predicted)
• Flash Point: 228.2°C
• PSA: 67.63000
• Density: 1.54g/cm³
• LogP: 3.21418
• XLogP3: 3.1
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 251.9969516
• Heavy Atom Count: 16
• Complexity: 302

Purity/Quality:

99%, ^*data from raw suppliers

5-Amino-1-(2,4-dichlorophenyl)-1H-pyrazole-4-carbonitrile 95% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC(=C(C=C1Cl)Cl)N2C(=C(C=N2)C#N)N

Technology Process of 1H-pyrazole-4-carbonitrile, 5-amino-1-(2,4-dichlorophenyl)-

There total 4 articles about 1H-pyrazole-4-carbonitrile, 5-amino-1-(2,4-dichlorophenyl)- 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: 64.0%

Ethoxymethylenemalononitrile (123-06-8) + (2,4-dichlorophenyl)hydrazine (13123-92-7) → 5-amino-1-(2,4-dichlorophenyl)-1H-pyrazole-4-carbonitrile (58791-79-0)

Guidance literature:

In ethanol; for 1h; Heating;

DOI:10.1021/jm00113a031

Reference yield: 51.0%

orthoformic acid triethyl ester (122-51-0) + (2,4-dichlorophenyl)hydrazine (13123-92-7) + malononitrile (109-77-3) → 5-amino-1-(2,4-dichlorophenyl)-1H-pyrazole-4-carbonitrile (58791-79-0)

Guidance literature:

In ethanol; for 2h; Heating;

Reference yield:

2,4-dichlorophenyl hydrazine hydrochloride (5446-18-4) + Ethoxymethylenemalononitrile (123-06-8) → 5-amino-1-(2,4-dichlorophenyl)-1H-pyrazole-4-carbonitrile (58791-79-0)

Guidance literature:

With sodium acetate; In ethanol; for 1h; Reflux;

DOI:10.1002/jhet.928

upstream raw materials:

orthoformic acid triethyl ester

(2,4-dichlorophenyl)hydrazine

malononitrile

Ethoxymethylenemalononitrile

Downstream raw materials:

4-Amino-1-(2,4-dichloro-phenyl)-5-methyl-1,5-dihydro-pyrazolo[3,4-d]pyrimidin-6-one

C₁₀H₅Cl₂N₃

5-[1-(2,4-dichlorophenyl)-1H-pyrazole-4-yl]-1H-tetrazole

5-[5-amino-1-(2′,4′-dichlorophenyl)-1H-pyrazole-4-yl]-1H-tetrazole

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