1-Phenyl-5-oxo-4,5-dihydro-1H-pyrazole-3-propionic acid methyl ester

Base Information

• Chemical Name: 1-Phenyl-5-oxo-4,5-dihydro-1H-pyrazole-3-propionic acid methyl ester
• CAS No.: 24246-08-0
• Molecular Formula: C₁₃H₁₄N₂O₃
• Molecular Weight: 246.266
• DSSTox Substance ID: DTXSID701194027
• Nikkaji Number: J1.539.078F

Synonyms:DTXSID701194027;24246-08-0;Methyl 4,5-dihydro-5-oxo-1-phenyl-1H-pyrazole-3-propanoate;1-Phenyl-5-oxo-4,5-dihydro-1H-pyrazole-3-propionic acid methyl ester

Chemical Property of 1-Phenyl-5-oxo-4,5-dihydro-1H-pyrazole-3-propionic acid methyl ester

Chemical Property:

• XLogP3: 1
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 5
• Exact Mass: 246.10044231
• Heavy Atom Count: 18
• Complexity: 359

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

• Canonical SMILES: COC(=O)CCC1=NN(C(=O)C1)C2=CC=CC=C2

Technology Process of 1-Phenyl-5-oxo-4,5-dihydro-1H-pyrazole-3-propionic acid methyl ester

There total 3 articles about 1-Phenyl-5-oxo-4,5-dihydro-1H-pyrazole-3-propionic acid methyl ester 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:

4-(2,2-Dimethyl-4,6-dioxo-[1,3]dioxan-5-ylidene)-4-hydroxy-butyric acid methyl ester (66696-85-3) + phenylhydrazine (100-63-0) → 3-(5-oxo-1-phenyl-2,5-dihydro-1H-pyrazol-3-yl)-propionic acid methyl ester (24246-08-0)

Guidance literature:

Yield given. Multistep reaction;

DOI:10.1016/S0960-894X(97)00209-6

Reference yield:

succinic acid monomethylester chloride (1490-25-1) → 3-(5-oxo-1-phenyl-2,5-dihydro-1H-pyrazol-3-yl)-propionic acid methyl ester (24246-08-0)

Guidance literature:

Multi-step reaction with 2 steps

1.1: pyridine / CH₂Cl₂ / 3 h / 0 - 20 °C

2.1: spacer-modified Merrifield resin / tetrahydrofuran / 4 h / Heating

2.2: tetrahydrofuran / 3 h / 20 °C

2.3: toluene / 5 h / 100 °C

With pyridine; spacer-modified Merrifield resin; In tetrahydrofuran; dichloromethane;

DOI:10.1002/1099-0690(200105)2001:9<1631::aid-ejoc1631>3.0.co;2-#

Reference yield:

→ 3-(5-oxo-1-phenyl-2,5-dihydro-1H-pyrazol-3-yl)-propionic acid methyl ester (24246-08-0)

Guidance literature:

3-Oxo-adipinsaeure-dimethylester, Phenylhydrazin, Δ;

DOI:10.1039/jr9600001571

upstream raw materials:

4-(2,2-Dimethyl-4,6-dioxo-[1,3]dioxan-5-ylidene)-4-hydroxy-butyric acid methyl ester

phenylhydrazine

succinic acid monomethylester chloride

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