3-(4-chlorophenyl)-1-phenyl-1H-pyrazole-4-carboxylic acid

Base Information

• Chemical Name: 3-(4-chlorophenyl)-1-phenyl-1H-pyrazole-4-carboxylic acid
• CAS No.: 372107-14-7
• Molecular Formula: C16H11ClN2O2
• Molecular Weight: 298.729
• DSSTox Substance ID: DTXSID90356720
• Wikidata: Q82136256
• ChEMBL ID: CHEMBL1878132
• Mol file: 372107-14-7.mol

Synonyms:3-(4-chlorophenyl)-1-phenyl-1H-pyrazole-4-carboxylic acid;372107-14-7;3-(4-chlorophenyl)-1-phenylpyrazole-4-carboxylic acid;3-(4-Chloro-phenyl)-1-phenyl-1H-pyrazole-4-carboxylic acid;MLS000123383;SCHEMBL4502915;CHEMBL1878132;DTXSID90356720;TQP1142;HMS2434P14;MFCD01829205;STK725060;AKOS000114871;SMR000123947;FT-0684384;EN300-00721;Z56787574;3-(4-chlorophenyl)-1-phenyl-1H-pyrazole-4-carboxylicacid

Chemical Property of 3-(4-chlorophenyl)-1-phenyl-1H-pyrazole-4-carboxylic acid

Chemical Property:

• Vapor Pressure: 8.31E-10mmHg at 25°C
• Boiling Point: 474.4oC at 760 mmHg
• Flash Point: 240.7oC
• PSA: 55.12000
• Density: 1.33g/cm3
• LogP: 3.89090
• XLogP3: 3.7
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 298.0509053
• Heavy Atom Count: 21
• Complexity: 365

Purity/Quality:

97% ^*data from raw suppliers

3-(4-Chlorophenyl)-1-phenyl-1H-pyrazole-4-carboxylicAcid ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

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

Technology Process of 3-(4-chlorophenyl)-1-phenyl-1H-pyrazole-4-carboxylic acid

There total 7 articles about 3-(4-chlorophenyl)-1-phenyl-1H-pyrazole-4-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: 90.0%

1-phenyl-3-(4-chlorophenyl)-4-pyrazolecarboxaldehyde (36663-00-0) → 1-phenyl-3-(4-chlorophenyl)-1H-pyrazole-4-carboxylic acid (372107-14-7)

Guidance literature:

With bis(acetylacetonate)oxovanadium; dihydrogen peroxide; In water; acetonitrile; at 70 ℃; for 8h; Green chemistry;

DOI:10.1002/jhet.3546

Reference yield:

p-chloroacetophenone phenylhydrazone (57845-08-6) → 1-phenyl-3-(4-chlorophenyl)-1H-pyrazole-4-carboxylic acid (372107-14-7)

Guidance literature:

Multi-step reaction with 3 steps

1.1: 25 °C

1.2: dimethylformamide / 16 h / 20 °C

2.1: aq. Na₂CO₃

3.1: aq. NaHCO₃; NaBr; trichloroisocyanuric acid / TEMPO / acetone / 20 °C

With trichloroisocyanuric acid; sodium hydrogencarbonate; sodium carbonate; sodium bromide; 2,2,6,6-tetramethyl-piperidine-N-oxyl; In acetone;

DOI:10.1055/s-2004-832809

Reference yield:

para-chloroacetophenone (99-91-2) → 1-phenyl-3-(4-chlorophenyl)-1H-pyrazole-4-carboxylic acid (372107-14-7)

Guidance literature:

Multi-step reaction with 4 steps

1.1: 25 °C

1.2: dimethylformamide / 16 h / 20 °C

2.1: aq. Na₂CO₃

3.1: aq. NaHCO₃; NaBr; trichloroisocyanuric acid / TEMPO / acetone / 20 °C

With trichloroisocyanuric acid; sodium hydrogencarbonate; sodium carbonate; sodium bromide; 2,2,6,6-tetramethyl-piperidine-N-oxyl; In acetone;

DOI:10.1055/s-2004-832809

upstream raw materials:

1-phenyl-3-(4-chlorophenyl)-4-pyrazolecarboxaldehyde

para-chloroacetophenone

phenylhydrazine

p-chloroacetophenone phenylhydrazone

Downstream raw materials:

N,3-bis(4-chlorophenyl)-1-phenyl-1H-pyrazole-4-carboxamide

C₂₃H₁₈ClN₃O₂

C₂₂H₁₆ClN₃O

3-(4-chlorophenyl)-N-(4-ethoxyphenyl)-1-phenyl-1H-pyrazole-4-carboxamide