1-Benzyl-3-methyl-1H-pyrazole-5-carboxylic acid

Base Information

• Chemical Name: 1-Benzyl-3-methyl-1H-pyrazole-5-carboxylic acid
• CAS No.: 1141-70-4
• Molecular Formula: C12H12 N2 O2
• Molecular Weight: 216.239
• Hs Code.: 2933199090
• European Community (EC) Number: 664-414-9
• DSSTox Substance ID: DTXSID00150655
• Wikidata: Q83016819
• Mol file: 1141-70-4.mol

Synonyms:1-Benzyl-3-methyl-1H-pyrazole-5-carboxylic acid;1141-70-4;2-benzyl-5-methylpyrazole-3-carboxylic acid;Pyrazole-5-carboxylic acid, 1-benzyl-3-methyl-;BRN 0200280;1-Benzyl-3-methylpyrazole-5-carboxylic acid;5-25-04-00121 (Beilstein Handbook Reference);SCHEMBL5178107;DTXSID00150655;AMY33113;MFCD01693537;AKOS022541212;KS-9062;CS-0122384;J-003057;1-Benzyl-3-methyl-1H-pyrazole-5-carboxylic acid, 97%

Chemical Property of 1-Benzyl-3-methyl-1H-pyrazole-5-carboxylic acid

Chemical Property:

• Vapor Pressure: 5.31E-08mmHg at 25°C
• Melting Point: 153-158°C
• Boiling Point: 425.6°Cat760mmHg
• Flash Point: 211.2°C
• PSA: 55.12000
• Density: 1.21g/cm³
• LogP: 1.93800
• Storage Temp.: 2-8°C
• XLogP3: 2.1
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 216.089877630
• Heavy Atom Count: 16
• Complexity: 251

Purity/Quality:

98%,99%, ^*data from raw suppliers

1-Benzyl-3-methyl-1H-pyrazole-5-carboxylic acid ^*data from reagent suppliers

Safty Information:

• Hazard Codes: Xn
• Statements: 22-36
• Safety Statements: 26

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1=NN(C(=C1)C(=O)O)CC2=CC=CC=C2

Technology Process of 1-Benzyl-3-methyl-1H-pyrazole-5-carboxylic acid

There total 5 articles about 1-Benzyl-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:

ethyl 1-benzyl-3-methyl-1H-pyrazole-5-carboxylate (17607-79-3) + ethyl 1-benzyl-5-methyl-1H-pyrazole-3-carboxylate (17607-81-7) → 1-benzyl-5-methyl-1H-pyrazole-3-carboxylic acid (17607-80-6) + 1-benzyl-3-methyl-1H-pyrazole-5-carboxylic acid (1141-70-4)

Guidance literature:

ethyl 1-benzyl-3-methyl-1H-pyrazole-5-carboxylate; ethyl 1-benzyl-5-methyl-1H-pyrazole-3-carboxylate; With potassium hydroxide; ethanol; water; for 18h; Heating / reflux;

With hydrogenchloride; In water; pH=3;

Reference yield:

Benzylhydrazine (555-96-4) → 1-benzyl-3-methyl-1H-pyrazole-5-carboxylic acid (1141-70-4)

Guidance literature:

Multi-step reaction with 2 steps

1: 34 percent / conc. H₂SO₄ / methanol; H₂O / a) 1h, b) 2.5 h, reflux

2: 33percent aq. NaOH / 0.25 h / Heating

With sodium hydroxide; sulfuric acid; In methanol; water;

Reference yield:

benzylhydrazine dihydrochloride (20570-96-1) + ethyl 2,4-diketopentanoate (615-79-2) → 1-benzyl-3-methyl-1H-pyrazole-5-carboxylic acid (1141-70-4)

Guidance literature:

Multi-step reaction with 2 steps

1.1: hydrogenchloride / ethanol / 2.5 h / Heating / reflux

1.2: 10 °C

2.1: potassium hydroxide; ethanol; water / 18 h / Heating / reflux

2.2: pH 3

With hydrogenchloride; potassium hydroxide; ethanol; water; In ethanol;

upstream raw materials:

2-benzyl-5-methyl-2H-pyrazole-3-carboxylic acid methyl ester

Benzylhydrazine

ethyl 1-benzyl-3-methyl-1H-pyrazole-5-carboxylate

ethyl 1-benzyl-5-methyl-1H-pyrazole-3-carboxylate

Downstream raw materials:

1-benzyl-3-methyl-1H-pyrazole

1-benzyl-5-methyl-1H-pyrazole-3-carboxylic acid methoxymethylamide

2-benzyl-5-methyl-2H-pyrazole-3-carboxylic acid methoxymethylamide

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