3-acetyl-1H-pyrazole-5-carboxylic acid

Base Information

• Chemical Name: 3-acetyl-1H-pyrazole-5-carboxylic acid
• CAS No.: 949034-45-1
• Molecular Formula: C6H6N2O3
• Molecular Weight: 154.125
• Hs Code.: 2933199090
• European Community (EC) Number: 807-591-1,844-011-6
• UNII: 7943Q8X59W
• ChEMBL ID: CHEMBL391390
• DSSTox Substance ID: DTXSID50587972
• Wikidata: Q82480451
• Mol file: 949034-45-1.mol

Synonyms:3-acetyl-1H-pyrazole-5-carboxylic acid;1297537-45-1;5-acetyl-1H-pyrazole-3-carboxylic acid;949034-45-1;1H-Pyrazole-3-carboxylic acid, 5-acetyl-;MFCD05864511;CHEMBRDG-BB 4005123;5-acetylpyrazole-3-carboxylic acid;5-acetyl-2H-pyrazole-3-carboxylic acid;CHEMBL391390;SCHEMBL1815487;SCHEMBL12168148;DTXSID50587972;MFCD09028402;STK693416;AKOS005174399;AKOS005604772;5-acetyl-1H-pyrazole-3-carboxylicacid;7943Q8X59W;MCULE-4878774802;AS-64566;DA-38115;SY081850;DB-123806;CS-0037190;EN300-268766;W11729;3-Acetyl-1H-pyrazole-5-carboxylic acid, AldrichCPR

Chemical Property of 3-acetyl-1H-pyrazole-5-carboxylic acid

Chemical Property:

• Vapor Pressure: 5.41E-10mmHg at 25°C
• Boiling Point: 479.2°C at 760 mmHg
• Flash Point: 243.6°C
• PSA: 83.05000
• Density: 1.467g/cm³
• LogP: 0.31050
• XLogP3: 0.1
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 154.03784206
• Heavy Atom Count: 11
• Complexity: 192

Purity/Quality:

99.9% ^*data from raw suppliers

3-ACETYL-1H-PYRAZOLE-5-CARBOXYLIC ACID 95.00% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(=O)C1=NNC(=C1)C(=O)O

Technology Process of 3-acetyl-1H-pyrazole-5-carboxylic acid

There total 6 articles about 3-acetyl-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: 94.0%

5-acetyl-1H-pyrazole-3-carboxylic acid ethyl ester (37622-89-2) → 5-acetyl-1H-pyrazole-3-carboxylic acid (949034-45-1,1297537-45-1)

Guidance literature:

With water; sodium hydroxide; In methanol; at 20 ℃; for 2h;

Reference yield: 86.0%

diazoacetic acid ethyl ester (623-73-4) + methyl ethynyl ketone (1423-60-5) → 5-acetyl-1H-pyrazole-3-carboxylic acid (949034-45-1,1297537-45-1)

Guidance literature:

diazoacetic acid ethyl ester; methyl ethynyl ketone; In neat (no solvent); at 0 ℃;

With methanol; sodium hydroxide; at 20 ℃;

Reference yield: 80.0%

methyl 5-acetyl-1H-pyrazole-3-carboxylate → 5-acetyl-1H-pyrazole-3-carboxylic acid (949034-45-1,1297537-45-1)

Guidance literature:

With water; sodium hydroxide; In tetrahydrofuran; for 2h;

upstream raw materials:

5-acetyl-1H-pyrazole-3-carboxylic acid ethyl ester

5-(1-methyl-2-phenyl-vinyl)-1⁽²⁾H-pyrazole-3-carboxylic acid

diazoacetic acid ethyl ester

methyl ethynyl ketone

Downstream raw materials:

3,5-pyrazoledicarboxylic acid

5-acetyl-N-(2,6-diethylphenyl)-1H-pyrazole-3-carboxamide

(2S,4R)-4-[(5-acetyl-1H-pyrazole-3-carbonyl)amino]-5-(5'-chloro-2'-fluorobiphenyl-4-yl)-2-ethoxymethyl-2-methylpentanoic acid

5-acetyl-N-{(2S)-1-[3-(3-chloro-4-cyanophenyl)-1H-pyrazol-1-yl]propan-2-yl}-1H-pyrazole-3-carboxamide

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