2-((1,5-Dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)carbamoyl)terephthalic acid

Base Information

• Chemical Name: 2-((1,5-Dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)carbamoyl)terephthalic acid
• CAS No.: 302602-92-2
• Molecular Formula: C₂₀H₁₇N₃O₆
• Molecular Weight: 395.371
• European Community (EC) Number: 694-780-5
• Nikkaji Number: J3.322.128B
• ChEMBL ID: CHEMBL1911377

Synonyms:302602-92-2;2-((1,5-Dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)carbamoyl)terephthalic acid;starbld0044086;Oprea1_507068;Oprea1_765008;CHEMBL1911377;SCHEMBL16256662;STK532736;AKOS000634938;SR-01000370542;SR-01000370542-1;2-[(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)carbamoyl]benzene-1,4-dicarboxylic acid

Chemical Property of 2-((1,5-Dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)carbamoyl)terephthalic acid

Chemical Property:

• Density: 1.53±0.1 g/cm3(Predicted)
• XLogP3: 2.1
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 5
• Exact Mass: 395.11173527
• Heavy Atom Count: 29
• Complexity: 743

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

• Canonical SMILES: CC1=C(C(=O)N(N1C)C2=CC=CC=C2)NC(=O)C3=C(C=CC(=C3)C(=O)O)C(=O)O

Technology Process of 2-((1,5-Dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)carbamoyl)terephthalic acid

There total 2 articles about 2-((1,5-Dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)carbamoyl)terephthalic acid 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: 44.0%

4-amino-2,3-dimethyl-1-phenylpyrazolin-5-one (83-07-8) + trimellitic Anhydride (552-30-7,145253-53-8) → 2-[(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)carbamoyl]terephthalic acid (302602-92-2)

Guidance literature:

With dmap; In N,N-dimethyl-formamide; at 20 ℃; Inert atmosphere;

DOI:10.1016/j.bmcl.2010.08.019

Reference yield:

2-(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)-1,3-dioxo-2,3-dihydro-1H-isoindole-5-carboxylic acid (292870-53-2) → 2-[(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)carbamoyl]terephthalic acid (302602-92-2)

Guidance literature:

With water; In aq. buffer; at 24.84 ℃; for 50h; pH=8; pH-value; Concentration;

DOI:10.1016/j.bmcl.2015.12.066

upstream raw materials:

4-amino-2,3-dimethyl-1-phenylpyrazolin-5-one

trimellitic Anhydride

2-(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)-1,3-dioxo-2,3-dihydro-1H-isoindole-5-carboxylic acid

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