1H-Pyrazole-4-acetic acid, 1-phenyl-5-(1H-pyrrol-1-yl)-

Base Information

• Chemical Name: 1H-Pyrazole-4-acetic acid, 1-phenyl-5-(1H-pyrrol-1-yl)-
• CAS No.: 116834-17-4
• Molecular Formula: C15H13 N3 O2
• Molecular Weight: 267.2826
• DSSTox Substance ID: DTXSID50151536
• Wikidata: Q83018007
• Mol file: 116834-17-4.mol

Synonyms:116834-17-4;BRN 4502400;1H-Pyrazole-4-acetic acid, 1-phenyl-5-(1H-pyrrol-1-yl)-;1-Phenyl-5-(1H-pyrrol-1-yl)-1H-pyrazole-4-acetic acid;2-(1-Phenyl-5-(1H-pyrrol-1-yl)-1H-pyrazol-4-yl)acetic acid;DTXSID50151536;LS-127973

Chemical Property of 1H-Pyrazole-4-acetic acid, 1-phenyl-5-(1H-pyrrol-1-yl)-

Chemical Property:

• Vapor Pressure: 1.94E-10mmHg at 25°C
• Boiling Point: 490.5°Cat760mmHg
• Flash Point: 250.5°C
• Density: 1.27g/cm³
• XLogP3: 2.1
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 4
• Exact Mass: 267.100776666
• Heavy Atom Count: 20
• Complexity: 338

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC=C(C=C1)N2C(=C(C=N2)CC(=O)O)N3C=CC=C3

Technology Process of 1H-Pyrazole-4-acetic acid, 1-phenyl-5-(1H-pyrrol-1-yl)-

There total 5 articles about 1H-Pyrazole-4-acetic acid, 1-phenyl-5-(1H-pyrrol-1-yl)- 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: 100.0%

2-[1-phenyl-5-(1H-pyrrol-1-yl)-1H-pyrazol-4-yl]acetonitrile (112633-61-1) → 1-phenyl-5-(1-pyrryl)pyrazole-4-acetic acid (116834-17-4)

Guidance literature:

With potassium hydroxide; In ethanol; at 90 ℃; for 1.25h;

Reference yield:

ethyl 5-amino-1-phenyl-1H-pyrazole-4-carboxylate (16078-71-0) → 1-phenyl-5-(1-pyrryl)pyrazole-4-acetic acid (116834-17-4)

Guidance literature:

Multi-step reaction with 5 steps

1: 87 percent / acetic acid / 1 h

2: 100 percent / LiAlH₄ / tetrahydrofuran / 2 h / Ambient temperature

3: 74 percent / PCl₅ / CHCl₃ / 0 deg C, 15 min; r.t., 1 h

4: 91 percent / acetonitrile / 3 h / Ambient temperature

5: 100 percent / 10percent KOH / ethanol / 1.25 h / 90 °C

With potassium hydroxide; lithium aluminium tetrahydride; phosphorus pentachloride; In tetrahydrofuran; ethanol; chloroform; acetic acid; acetonitrile;

Reference yield:

ethyl 1-phenyl-5-(pyrrol-1-yl)-1H-pyrazole-4-carboxylate (94692-05-4) → 1-phenyl-5-(1-pyrryl)pyrazole-4-acetic acid (116834-17-4)

Guidance literature:

Multi-step reaction with 4 steps

1: 100 percent / LiAlH₄ / tetrahydrofuran / 2 h / Ambient temperature

2: 74 percent / PCl₅ / CHCl₃ / 0 deg C, 15 min; r.t., 1 h

3: 91 percent / acetonitrile / 3 h / Ambient temperature

4: 100 percent / 10percent KOH / ethanol / 1.25 h / 90 °C

With potassium hydroxide; lithium aluminium tetrahydride; phosphorus pentachloride; In tetrahydrofuran; ethanol; chloroform; acetonitrile;

upstream raw materials:

2-[1-phenyl-5-(1H-pyrrol-1-yl)-1H-pyrazol-4-yl]acetonitrile

ethyl 5-amino-1-phenyl-1H-pyrazole-4-carboxylate

ethyl 1-phenyl-5-(pyrrol-1-yl)-1H-pyrazole-4-carboxylate

4-Hydroxymethyl-1-phenyl-5-(1-pyrryl)pyrazole

Downstream raw materials:

4,5-bis-(cyclohexylaminocarbonyloxymethyl)-1-phenyl-1H-pyrazolo<3,4-e>indolizine

4,5-bis-(isopropylaminocarbonyloxymethyl)-1-phenyl-1H-pyrazolo<3,4-e>indolizine

ethyl α-ethoxyoxalyl-1-phenyl-5-(1-pyrryl)pyrazole-4-acetate

diethyl 1-phenyl-1H-pyrazolo<3,4-e>indolizine-4,5-dicarboxylate

Refernces