3-(4-Chlorophenyl)-N-((4-chlorophenyl)sulfonyl)-N'-methyl-4-phenyl-4,5-dihydro-1H-pyrazole-1-carboximidamide

Base Information

• Chemical Name: 3-(4-Chlorophenyl)-N-((4-chlorophenyl)sulfonyl)-N'-methyl-4-phenyl-4,5-dihydro-1H-pyrazole-1-carboximidamide
• CAS No.: 362519-49-1
• Molecular Formula: C23H20 Cl2 N4 O2 S
• Molecular Weight: 487.409
• DSSTox Substance ID: DTXSID60457819
• Pharos Ligand ID: FP8SKNRU322H
• ChEMBL ID: CHEMBL158784
• Mol file: 362519-49-1.mol

Synonyms:3-(4-chlorophenyl)-N-((4-chlorophenyl)sulfonyl)-4,5-dihydro-N'-methyl-4-phenyl-1H-pyrazole-1-carboximidamide;ibipinabant

Chemical Property of 3-(4-Chlorophenyl)-N-((4-chlorophenyl)sulfonyl)-N'-methyl-4-phenyl-4,5-dihydro-1H-pyrazole-1-carboximidamide

Chemical Property:

• Boiling Point: 623.2±65.0 °C(Predicted)
• PKA: 11?+-.0.60(Predicted)
• PSA: 82.51000
• Density: 1.38±0.1 g/cm3(Predicted)
• LogP: 5.60640
• Storage Temp.: 2-8°C
• Solubility.: Soluble in DMSO
• XLogP3: 5.3
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 6
• Exact Mass: 486.0684025
• Heavy Atom Count: 32
• Complexity: 791

Purity/Quality:

99%, ^*data from raw suppliers

(+/-)-SLV319 ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CN=C(NS(=O)(=O)C1=CC=C(C=C1)Cl)N2CC(C(=N2)C3=CC=C(C=C3)Cl)C4=CC=CC=C4
• Uses: (+/-)-SLV 319 is a mixture of the CB1 antagonist SLV 319 and its distomer.

Technology Process of 3-(4-Chlorophenyl)-N-((4-chlorophenyl)sulfonyl)-N'-methyl-4-phenyl-4,5-dihydro-1H-pyrazole-1-carboximidamide

There total 7 articles about 3-(4-Chlorophenyl)-N-((4-chlorophenyl)sulfonyl)-N'-methyl-4-phenyl-4,5-dihydro-1H-pyrazole-1-carboximidamide 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: 87.0%

4-Chlorobenzenesulfonamide (98-64-6) + methyl 3-(4-chlorophenyl)-N-methyl-4-phenyl-4,5-dihydro-1H-pyrazole-1-carbothioimidate (1207386-65-9) → 3-(4-chlorophenyl)-N'-[(4-chlorophenyl)sulfonyl]-N-methyl-4-phenyl-4,5-dihydro-1H-pyrazole-1-carboxamidine (362519-49-1)

Guidance literature:

In acetonitrile; for 16h; Reflux;

Reference yield:

4-Chlorobenzenesulfonamide (98-64-6) → 3-(4-chlorophenyl)-N'-[(4-chlorophenyl)sulfonyl]-N-methyl-4-phenyl-4,5-dihydro-1H-pyrazole-1-carboxamidine (362519-49-1)

Guidance literature:

Multi-step reaction with 4 steps

1: 75 percent / Et₃N / acetonitrile / 6 h / 20 °C

2: 98 percent / toluene / 4 h / Heating

3: PCl₅ / chlorobenzene / 1 h / Heating

4: 2.29 g / CH₂Cl₂ / 1 h / 20 °C

With phosphorus pentachloride; triethylamine; In dichloromethane; chlorobenzene; toluene; acetonitrile;

DOI:10.1021/jm031019q

Reference yield:

N-[(4-chlorophenyl)sulfonyl]carbamic acid methyl ester (34543-04-9) → 3-(4-chlorophenyl)-N'-[(4-chlorophenyl)sulfonyl]-N-methyl-4-phenyl-4,5-dihydro-1H-pyrazole-1-carboxamidine (362519-49-1)

Guidance literature:

Multi-step reaction with 3 steps

1: 98 percent / toluene / 4 h / Heating

2: PCl₅ / chlorobenzene / 1 h / Heating

3: 2.29 g / CH₂Cl₂ / 1 h / 20 °C

With phosphorus pentachloride; In dichloromethane; chlorobenzene; toluene;

DOI:10.1021/jm031019q

upstream raw materials:

methylamine

4-Chloro-N-[1-chloro-1-[3-(4-chloro-phenyl)-4-phenyl-4,5-dihydro-pyrazol-1-yl]-meth-(E)-ylidene]-benzenesulfonamide

4-Chlorobenzenesulfonamide

N-[(4-chlorophenyl)sulfonyl]carbamic acid methyl ester

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