dimethyl 1-phenyl-1H-pyrazole-3,5-dicarboxylate

Base Information

• Chemical Name: dimethyl 1-phenyl-1H-pyrazole-3,5-dicarboxylate
• CAS No.: 55115-08-7
• Molecular Formula: C13H12N2O4
• Molecular Weight: 260.249
• DSSTox Substance ID: DTXSID401223439
• Nikkaji Number: J803.103G

Synonyms:dimethyl 1-phenyl-1H-pyrazole-3,5-dicarboxylate;55115-08-7;dimethyl 1-phenylpyrazole-3,5-dicarboxylate;SCHEMBL69400;DTXSID401223439;3,5-Dimethyl 1-phenyl-1H-pyrazole-3,5-dicarboxylate;1-Phenyl-1H-pyrazole-3,5-dicarboxylic acid dimethyl ester

Chemical Property of dimethyl 1-phenyl-1H-pyrazole-3,5-dicarboxylate

Chemical Property:

• PSA: 70.42000
• LogP: 1.44550
• XLogP3: 2.3
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 5
• Exact Mass: 260.07970687
• Heavy Atom Count: 19
• Complexity: 342

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

• Canonical SMILES: COC(=O)C1=CC(=NN1C2=CC=CC=C2)C(=O)OC

Technology Process of dimethyl 1-phenyl-1H-pyrazole-3,5-dicarboxylate

There total 4 articles about dimethyl 1-phenyl-1H-pyrazole-3,5-dicarboxylate 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: 86.0%

propynoic acid methyl ester (922-67-8) + methyl 2-chloro-2-(2-phenylhydrazono)acetate (58131-64-9) → 1-phenyl-3,5-dimethoxycarbonylpyrazole (55115-08-7)

Guidance literature:

With triethylamine; copper(l) chloride; In dichloromethane; at 20 ℃; for 0.5h; Reagent/catalyst; Solvent; regioselective reaction;

DOI:10.3987/COM-20-14268

Reference yield: 39.0%

propynoic acid methyl ester (922-67-8) + methyl 2-chloro-2-(2-phenylhydrazono)acetate (58131-64-9) → 1-phenyl-3,5-dimethoxycarbonylpyrazole (55115-08-7) + dimethyl 1-phenyl-1H-pyrazole-3,4-dicarboxylate (3198-98-9)

Guidance literature:

With triethylamine; In toluene; at 100 ℃; for 0.75h;

DOI:10.1021/jo0156159

Reference yield:

phenylhydrazine (100-63-0) + dimethyl 2-pyrrolidino-4-oxo-2-pentenedioate → 1-phenyl-3,5-dimethoxycarbonylpyrazole (55115-08-7)

Guidance literature:

With hydrogenchloride; In methanol; at 25 - 50 ℃;

DOI:10.1016/S0040-4039(03)01417-5

upstream raw materials:

propynoic acid methyl ester

methyl 2-chloro-2-(2-phenylhydrazono)acetate

phenylhydrazine

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