1,3,5-trimethyl-1H-pyrazole-4-carboxylic acid

Base Information

• Chemical Name: 1,3,5-trimethyl-1H-pyrazole-4-carboxylic acid
• CAS No.: 1125-29-7
• Molecular Formula: C7H10N2O2
• Molecular Weight: 154.169
• Hs Code.: 29331990
• European Community (EC) Number: 660-647-5
• DSSTox Substance ID: DTXSID60353049
• Nikkaji Number: J3.343.187B
• Wikidata: Q72514376
• Metabolomics Workbench ID: 196213
• Mol file: 1125-29-7.mol

Synonyms:1,3,5-trimethyl-1H-pyrazole-4-carboxylic acid;1125-29-7;1,3,5-trimethylpyrazole-4-carboxylic acid;1H-Pyrazole-4-carboxylic acid, 1,3,5-trimethyl-;MFCD00159648;trimethyl-1H-pyrazole-4-carboxylic acid;SDCCGMLS-0064499.P001;Cambridge id 5264152;SCHEMBL1335845;DTXSID60353049;NOIOGQJFLIPRBI-UHFFFAOYSA-N;STK315873;AKOS000263895;AC-7734;CS-W013289;SB30756;4-carboxy-1,3,5-trimethyl-1H-pyrazole;SY064142;1,3,5-trimethyl-4-pyrazolecarboxylic acid;AM20080076;BB 0219207;FT-0606518;EN300-25595;VU0404127-2;2R-0605;A802594;F2169-0533

Chemical Property of 1,3,5-trimethyl-1H-pyrazole-4-carboxylic acid

Chemical Property:

• Vapor Pressure: 0.0006mmHg at 25°C
• Melting Point: 215-217°C
• Refractive Index: 1.564
• Boiling Point: 297.6 °C at 760 mmHg
• PKA: 3.73±0.10(Predicted)
• Flash Point: 133.8 °C
• PSA: 55.12000
• Density: 1.24g/cm³
• LogP: 0.73510
• Storage Temp.: Refrigerator, under inert atmosphere
• XLogP3: 0.6
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 154.074227566
• Heavy Atom Count: 11
• Complexity: 172

Purity/Quality:

97% ^*data from raw suppliers

1,3,5-TRIMETHYL-1H-PYRAZOLE-4-CARBOXYLIC ACID ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xi
• Hazard Codes: Xi
• Statements: 36/37/38
• Safety Statements: 26-36/37/39

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1=C(C(=NN1C)C)C(=O)O

Technology Process of 1,3,5-trimethyl-1H-pyrazole-4-carboxylic acid

There total 6 articles about 1,3,5-trimethyl-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:

1,3,5-trimethyl-1H-pyrazole-4-carbaldehyde (2644-93-1) → 1,3,5-trimethyl-1H-pyrazole-4-carboxylic acid (1125-29-7) + 1,5-dimethylpyrazole-3,4-dicarboxylic acid (707-85-7)

Guidance literature:

With sodium hydroxide; In water; at 70 ℃; Electrochemical reaction;

DOI:10.1007/s11172-012-0156-9

Reference yield:

4-bromo-1,3,5-trimethylpyrazole (15801-69-1) → 1,3,5-trimethyl-1H-pyrazole-4-carboxylic acid (1125-29-7)

Guidance literature:

With n-butyllithium; diethyl ether; at -30 ℃; Behandeln des Reaktionsgemisches mit festem CO₂ bei -70grad;

Reference yield:

1,3,5-trimethyl-1H-pyrazole (1072-91-9) → 1,3,5-trimethyl-1H-pyrazole-4-carboxylic acid (1125-29-7)

Guidance literature:

Multi-step reaction with 2 steps

1: 3 h / Heating

2: H₂O / 5 h

With water;

DOI:10.1055/s-1986-31885

upstream raw materials:

4-bromo-1,3,5-trimethylpyrazole

1,3,5-trimethylpyrazole-4-carboxylic acid chloride

1,3,5-trimethyl-1H-pyrazole

1,3,5-trimethyl-1H-pyrazole-4-carbaldehyde

Downstream raw materials:

1,3,5-trimethylpyrazole-4-carboxylic acid chloride

1,3,5-trimethyl-1H-pyrazole-4-carboxylic acid {4-[3-cyclopropylmethyl-1-(2-fluorobenzyl)-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-ylmethyl]-phenyl}-methyl-amide