1-(4-bromophenyl)-3-methyl-1H-pyrazole-5-carboxylic acid

Base Information

• Chemical Name: 1-(4-bromophenyl)-3-methyl-1H-pyrazole-5-carboxylic acid
• CAS No.: 618101-88-5
• Molecular Formula: C₁₁H₉BrN₂O₂
• Molecular Weight: 281.109
• DSSTox Substance ID: DTXSID20377781
• Wikidata: Q82167138
• Mol file: 618101-88-5.mol

Synonyms:1-(4-bromophenyl)-3-methyl-1H-pyrazole-5-carboxylic acid;618101-88-5;2-(4-bromophenyl)-5-methylpyrazole-3-carboxylic acid;SCHEMBL20028685;DTXSID20377781;MFCD05150586;AKOS023283920;BS-29093;CS-0206679;E88019;1-(4-bromophenyl)-3-methyl-1H-pyrazole-5-carboxylicacid;2-(4-bromophenyl)-5-methyl-2h-pyrazole-3-carboxylic acid;3-(3-tert-Butoxycarbonylamino-azetidin-1-yl)-2-methyl-propionicacidmethylester

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

Chemical Property:

• Vapor Pressure: 5.64E-08mmHg at 25°C
• Melting Point: 182-184 °C
• Boiling Point: 424.8±35.0 °C(Predicted)
• PKA: 3.31±0.36(Predicted)
• Density: 1.61±0.1 g/cm3(Predicted)
• XLogP3: 2.8
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 279.98474
• Heavy Atom Count: 16
• Complexity: 267

Purity/Quality:

97% ^*data from raw suppliers

1-(4-Bromophenyl)-3-methyl-1H-pyrazole-5-carboxylicacid ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

• Canonical SMILES: CC1=NN(C(=C1)C(=O)O)C2=CC=C(C=C2)Br

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

There total 6 articles about 1-(4-bromophenyl)-3-methyl-1H-pyrazole-5-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: 82.5%

ethyl 1-(4-bromophenyl)-3-methyl-1H-pyrazole-5-carboxylate (385831-39-0) → 1-(4-bromophenyl)-3-methyl-1H-pyrazole-5-carboxylic acid (618101-88-5)

Guidance literature:

With sodium hydroxide; In methanol; at 25 ℃; for 3h;

Reference yield:

(4-bromophenyl)hydrazine (589-21-9) → 1-(4-bromophenyl)-3-methyl-1H-pyrazole-5-carboxylic acid (618101-88-5)

Guidance literature:

Multi-step reaction with 2 steps

1: hydrogenchloride / ethanol; water / 3 h / Reflux

2: lithium hydroxide / ethanol / 5 h / 20 °C

With hydrogenchloride; lithium hydroxide; In ethanol; water;

DOI:10.3390/ijms20040945

Reference yield:

ethyl 2,4-diketopentanoate (615-79-2) → 1-(4-bromophenyl)-3-methyl-1H-pyrazole-5-carboxylic acid (618101-88-5)

Guidance literature:

Multi-step reaction with 2 steps

1: hydrogenchloride / ethanol; water / 3 h / Reflux

2: lithium hydroxide / ethanol / 5 h / 20 °C

With hydrogenchloride; lithium hydroxide; In ethanol; water;

DOI:10.3390/ijms20040945

upstream raw materials:

2,4-dioxo-pentanoic acid

(4-bromophenyl)hydrazine

ethyl 1-(4-bromophenyl)-3-methyl-1H-pyrazole-5-carboxylate

2-methoxyimino-4-oxo-pentaneperoxoic acid ethyl ester

Downstream raw materials:

2-(2-(5-fluorouracil-1-yl)acetamido)ethyl 1-(4-bromophenyl)-3-methyl-1H-pyrazole-5-carboxylate

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