1-(4-Bromophenyl)-3-(4-chlorophenyl)pyrazole-4-propionic acid

Base Information

• Chemical Name: 1-(4-Bromophenyl)-3-(4-chlorophenyl)pyrazole-4-propionic acid
• CAS No.: 870704-03-3
• Molecular Formula: C18H14BrClN2O2
• Molecular Weight: 405.678
• ChEMBL ID: CHEMBL4847912
• DSSTox Substance ID: DTXSID70584741
• Wikidata: Q82476450
• Mol file: 870704-03-3.mol

Synonyms:870704-03-3;1-(4-Bromophenyl)-3-(4-chlorophenyl)pyrazole-4-propionic acid;3-(1-(4-Bromophenyl)-3-(4-chlorophenyl)-1H-pyrazol-4-yl)propanoic acid;3-[1-(4-BROMOPHENYL)-3-(4-CHLOROPHENYL)PYRAZOL-4-YL]PROPANOIC ACID;3-[1-(4-Bromophenyl)-3-(4-chlorophenyl)-1H-pyrazol-4-yl]propanoic acid;SCHEMBL3448277;CHEMBL4847912;DTXSID70584741;CRCKLQOTWRGUSH-UHFFFAOYSA-N;MFCD08276798;CS-0365496;1-(4-Bromophenyl)-3-(4-chlorophenyl)-pyrazol-4-ylpropionic acid;1-(4-Bromophenyl)-3-(4-chlorophenyl)pyrazole-4-propionic acid, 97%;3-(1-(4-Bromophenyl)-3-(4-chlorophenyl)-1H-pyrazol-4-yl)propanoicacid;3-[1-(4-bromo-phenyl)-3-(4-chloro-phenyl)-1H-pyrazol-4-yl]-propionic acid

Chemical Property of 1-(4-Bromophenyl)-3-(4-chlorophenyl)pyrazole-4-propionic acid

Chemical Property:

• Vapor Pressure: 1.47E-13mmHg at 25°C
• Melting Point: 145-149 °C
• Boiling Point: 564°C at 760 mmHg
• Flash Point: 294.9°C
• PSA: 55.12000
• Density: 1.5g/cm³
• LogP: 4.97240
• XLogP3: 4.6
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 5
• Exact Mass: 403.99272
• Heavy Atom Count: 24
• Complexity: 423

Purity/Quality:

99% ^*data from raw suppliers

1-(4-Bromophenyl)-3-(4-chlorophenyl)pyrazole-4-propionic acid ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xi
• Hazard Codes: Xi
• Statements: 36/37/38
• Safety Statements: 26-36

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC(=CC=C1C2=NN(C=C2CCC(=O)O)C3=CC=C(C=C3)Br)Cl

Technology Process of 1-(4-Bromophenyl)-3-(4-chlorophenyl)pyrazole-4-propionic acid

There total 1 articles about 1-(4-Bromophenyl)-3-(4-chlorophenyl)pyrazole-4-propionic 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: 75.0%

1-(4-bromophenyl)-3-(4-chlorophenyl)-1H-pyrazole-4-carbaldehyde (618098-53-6) + cycl-isopropylidene malonate (2033-24-1) → 3-[1-(4-bromo-phenyl)-3-(4-chloro-phenyl)-1H-pyrazol-4-yl]-propionic acid (870704-03-3)

Guidance literature:

With triethylamine-formic acid; at 95 - 100 ℃; for 2h;

Reference yield: 74.0%

methanol (67-56-1) + 3-[1-(4-bromo-phenyl)-3-(4-chloro-phenyl)-1H-pyrazol-4-yl]-propionic acid (870704-03-3) → methyl 3-(3-(4-chlorophenyl)-1-phenyl-1H-pyrazol-4-yl)propanoate

Guidance literature:

With palladium 10% on activated carbon; hydrogen; at 15 ℃; under 775.743 Torr;

DOI:10.1021/acs.jmedchem.1c00837

Reference yield: 70.0%

3-[1-(4-bromo-phenyl)-3-(4-chloro-phenyl)-1H-pyrazol-4-yl]-propionic acid (870704-03-3) → 3-[1-(4-bromo-phenyl)-3-(4-chloro-phenyl)-1H-pyrazol-4-yl]-propionamide (1097120-77-8)

Guidance literature:

3-[1-(4-bromo-phenyl)-3-(4-chloro-phenyl)-1H-pyrazol-4-yl]-propionic acid; With oxalyl dichloride; at 50 ℃; for 2h;

With ammonia; In tetrahydrofuran; at -30 ℃; for 0.5h;

upstream raw materials:

1-(4-bromophenyl)-3-(4-chlorophenyl)-1H-pyrazole-4-carbaldehyde

cycl-isopropylidene malonate

Downstream raw materials:

N-{3-[1-(4-bromo-phenyl)-3-(4-chloro-phenyl)-1H-pyrazol-4-yl]-propionyl}-methanesulfonamide

3-[1-(4-bromo-phenyl)-3-(4-chloro-phenyl)-1H-pyrazol-4-yl]-propionamide

3-[1-(4-bromo-phenyl)-3-(4-chloro-phenyl)-1H-pyrazol-4-yl]-propionyl chloride

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