1,3,5-trimethyl-1H-pyrazole-4-carbonyl chloride

Base Information

• Chemical Name: 1,3,5-trimethyl-1H-pyrazole-4-carbonyl chloride
• CAS No.: 98298-63-6
• Molecular Formula: C7H9 Cl N2 O
• Molecular Weight: 172.61216
• Hs Code.: 2933199090
• DSSTox Substance ID: DTXSID50545618
• Wikidata: Q82423174
• Mol file: 98298-63-6.mol

Synonyms:1,3,5-trimethyl-1H-pyrazole-4-carbonyl chloride;98298-63-6;trimethyl-1H-pyrazole-4-carbonyl chloride;1,3,5-Trimethylpyrazole-4-carbonyl chloride;R7232;SCHEMBL4205499;DTXSID50545618;UFNVZQRBSDFSPY-UHFFFAOYSA-N;MFCD03421589;AKOS005171987;AS-9574;EN300-228574;1,3,5-Trimethyl-1H-pyrazole-4-carbonylchloride;1,3,5-trimethylpyrazole-4-carboxylic acid chloride;F2169-0704

Chemical Property of 1,3,5-trimethyl-1H-pyrazole-4-carbonyl chloride

Chemical Property:

• Melting Point: 67-68 °C
• Boiling Point: 140-150 °C(Press: 12 Torr)
• PKA: 0.37±0.10(Predicted)
• PSA: 34.89000
• Density: 1.26±0.1 g/cm3(Predicted)
• LogP: 1.41590
• XLogP3: 1.5
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 172.0403406
• Heavy Atom Count: 11
• Complexity: 174

Purity/Quality:

98%min ^*data from raw suppliers

1,3,5-Trimethyl-1H-pyrazole-4-carbonylchloride ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

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

Technology Process of 1,3,5-trimethyl-1H-pyrazole-4-carbonyl chloride

There total 3 articles about 1,3,5-trimethyl-1H-pyrazole-4-carbonyl chloride 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-carboxylic acid (1125-29-7) → 1,3,5-trimethylpyrazole-4-carboxylic acid chloride (98298-63-6)

Guidance literature:

With thionyl chloride; at 79 ℃; for 3h;

Reference yield:

→ 1,3,5-trimethylpyrazole-4-carboxylic acid chloride (98298-63-6)

Guidance literature:

With thionyl chloride; at 110 ℃;

Reference yield:

1,3,5-trimethyl-1H-pyrazole (1072-91-9) + oxalyl dichloride (79-37-8) → 1,3,5-trimethylpyrazole-4-carboxylic acid chloride (98298-63-6)

Guidance literature:

for 3h; Heating;

DOI:10.1055/s-1986-31885

upstream raw materials:

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

oxalyl dichloride

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

Downstream raw materials:

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

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

N-{2-(1,3-dimethylbutyl)-4-[1-methoxy-2,2,2-trifluoro-1-(trifluoromethyl)ethyl]-phenyl}-1,3,5-trimethylpyrazole-4-carboxamide

1,3,5-Trimethyl-1H-pyrazole-4-carboxylic acid [3-(2-oxo-2,3-dihydro-1H-indole-6-carbonyl)-phenyl]-amide

Refernces

• 1、 -. "Kinase Inhibitors". Page/Page column 150. . Retrieved 2008/06/13.
• 2、 Chiriac, C. I.. "The Direct Carboxylation of Pyrazoles". . p. 753 - 755. Retrieved 2007/10/02.