5-(4-nitrophenyl)-1H-pyrazole-3-carboxylic acid

Base Information

• Chemical Name: 5-(4-nitrophenyl)-1H-pyrazole-3-carboxylic acid
• CAS No.: 189083-63-4
• Molecular Formula: C₁₀H₇N₃O₄
• Molecular Weight: 233.183
• Hs Code.: 2933199090
• European Community (EC) Number: 688-882-9
• DSSTox Substance ID: DTXSID20377928
• Wikidata: Q82167322
• ChEMBL ID: CHEMBL455953
• Mol file: 189083-63-4.mol

Synonyms:5-(4-nitrophenyl)-1H-pyrazole-3-carboxylic acid;189083-63-4;3-(4-nitrophenyl)-1H-pyrazole-5-carboxylic acid;CHEMBL455953;5-(4-nitrophenyl)-2H-pyrazole-3-carboxylic acid;SCHEMBL874728;3-(4-nitrophenyl)-1{H}-pyrazole-5-carboxylic acid;SCHEMBL15472020;DTXSID20377928;YTCUAJQXEKPQMF-UHFFFAOYSA-N;BDBM50479113;MFCD03086935;STK358777;AKOS002657178;AKOS003397727;AKOS025394483;DS-0112;AM20060535;CS-0122797;FT-0701543;EN300-34684;1H-Pyrazole-3-carboxylicacid,5-(4-nitrophenyl)-;A880477;1H-Pyrazole-3-carboxylic acid, 5-(4-nitrophenyl)-;F1967-0139;Z204274376

Chemical Property of 5-(4-nitrophenyl)-1H-pyrazole-3-carboxylic acid

Chemical Property:

• Vapor Pressure: 2.57E-14mmHg at 25°C
• Boiling Point: 580.5°Cat760mmHg
• Flash Point: 304.9°C
• PSA: 111.80000
• Density: 1.547g/cm³
• LogP: 2.20630
• Storage Temp.: Sealed in dry,Room Temperature
• XLogP3: 1.6
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 2
• Exact Mass: 233.04365571
• Heavy Atom Count: 17
• Complexity: 309

Purity/Quality:

97% ^*data from raw suppliers

5-(4-Nitrophenyl)-1H-pyrazole-3-carboxylic acid 95+% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC(=CC=C1C2=NNC(=C2)C(=O)O)[N+](=O)[O-]

Technology Process of 5-(4-nitrophenyl)-1H-pyrazole-3-carboxylic acid

There total 3 articles about 5-(4-nitrophenyl)-1H-pyrazole-3-carboxylic 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:

ethyl 3-(4-nitrophenyl)-1H-pyrazole-5-carboxylate (854700-38-2) → C10H7N3O4 (189083-63-4,1316754-38-7)

Guidance literature:

With lithium hydroxide; In tetrahydrofuran; at 20 ℃; for 12h;

DOI:10.1016/j.bmcl.2011.05.105

Reference yield:

4-(4-nitrophenyl)-2,4-dione-butyric acid ethyl ester (54808-56-9) → C10H7N3O4 (189083-63-4,1316754-38-7)

Guidance literature:

Multi-step reaction with 2 steps

1: acetic acid; hydrazine / 12 h / 20 °C

2: lithium hydroxide / tetrahydrofuran / 12 h / 20 °C

With acetic acid; lithium hydroxide; hydrazine; In tetrahydrofuran;

DOI:10.1016/j.bmcl.2011.05.105

Reference yield:

(4-nitrophenyl)ethanone (100-19-6) → C10H7N3O4 (189083-63-4,1316754-38-7)

Guidance literature:

Multi-step reaction with 3 steps

1: sodium methylate / diethyl ether / 15 h / 20 °C

2: acetic acid; hydrazine / 12 h / 20 °C

3: lithium hydroxide / tetrahydrofuran / 12 h / 20 °C

With sodium methylate; acetic acid; lithium hydroxide; hydrazine; In tetrahydrofuran; diethyl ether;

DOI:10.1016/j.bmcl.2011.05.105

upstream raw materials:

ethyl 3-(4-nitrophenyl)-1H-pyrazole-5-carboxylate

(4-nitrophenyl)ethanone

4-(4-nitrophenyl)-2,4-dione-butyric acid ethyl ester

Downstream raw materials:

C₂₃H₂₆N₆O₃

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