3-Methyl-1-phenyl-1H-thieno[2,3-c]pyrazole-5-carboxylate

Base Information

• Chemical Name: 3-Methyl-1-phenyl-1H-thieno[2,3-c]pyrazole-5-carboxylate
• CAS No.: 24086-27-9
• Molecular Formula: C₁₃H₁₀N₂O₂S
• Molecular Weight: 258.301
• Hs Code.: 2934999090
• DSSTox Substance ID: DTXSID90946923
• Wikidata: Q82924674
• Mol file: 24086-27-9.mol

Synonyms:DTXSID90946923;3-Methyl-1-phenyl-1H-thieno[2,3-c]pyrazole-5-carboxylate

Chemical Property of 3-Methyl-1-phenyl-1H-thieno[2,3-c]pyrazole-5-carboxylate

Chemical Property:

• Vapor Pressure: 2.32E-07mmHg at 25°C
• Boiling Point: 407.2°Cat760mmHg
• Flash Point: 200.1°C
• PSA: 83.36000
• Density: 1.43g/cm³
• LogP: 3.09360
• XLogP3: 4.2
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 1
• Exact Mass: 257.03847371
• Heavy Atom Count: 18
• Complexity: 327

Purity/Quality:

97% ^*data from raw suppliers

3-Methyl-1-phenyl-1H-thieno-[2,3-c]pyrazole-5-carboxylic acid ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1=NN(C2=C1C=C(S2)C(=O)[O-])C3=CC=CC=C3

Technology Process of 3-Methyl-1-phenyl-1H-thieno[2,3-c]pyrazole-5-carboxylate

There total 3 articles about 3-Methyl-1-phenyl-1H-thieno[2,3-c]pyrazole-5-carboxylate 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:

5-chloro-4-formyl-3-methyl-1-phenyl-1H-pyrazole (947-95-5) + mercaptoacetic acid (68-11-1) → 3-methyl-1-phenyl-1H-thieno[2,3-c]pyrazole-5-carboxylic acid (24086-27-9)

Guidance literature:

With potassium hydroxide; In methanol; water; for 4h; Heating;

DOI:10.1007/BF00470298

Reference yield:

5-chloro-4-formyl-3-methyl-1-phenyl-1H-pyrazole (947-95-5) → 3-methyl-1-phenyl-1H-thieno[2,3-c]pyrazole-5-carboxylic acid (24086-27-9)

Guidance literature:

Multi-step reaction with 3 steps

1: 95 percent / methanol / 1 h / 50 °C

2: 95 percent / NaOCH₃ / methanol / 0.5 h / 60 - 70 °C

3: sodium hydroxide / methanol / 1.5 h / Heating

With sodium hydroxide; sodium methylate; In methanol; 1: Substitution / 2: Cyclization / 3: Hydrolysis;

Reference yield:

methyl S-(4-formyl-3-methyl-1-phenyl-1H-pyrazol-5-yl)-2-mercaptoacetate (179925-89-4) → 3-methyl-1-phenyl-1H-thieno[2,3-c]pyrazole-5-carboxylic acid (24086-27-9)

Guidance literature:

Multi-step reaction with 2 steps

1: 95 percent / NaOCH₃ / methanol / 0.5 h / 60 - 70 °C

2: sodium hydroxide / methanol / 1.5 h / Heating

With sodium hydroxide; sodium methylate; In methanol; 1: Cyclization / 2: Hydrolysis;

upstream raw materials:

5-chloro-4-formyl-3-methyl-1-phenyl-1H-pyrazole

mercaptoacetic acid

methyl S-(4-formyl-3-methyl-1-phenyl-1H-pyrazol-5-yl)-2-mercaptoacetate

Downstream raw materials:

3-methyl-1-phenyl-1H-thieno[2,3-c]pyrazole-5-carbaldehyde

3,3'-dimethyl-1,1'-diphenyl-1H,1'H-5,5'-methanediyl-bis-thieno[2,3-c]pyrazole

3-methyl-1-phenyl-1H-thieno[2,3-c]pyrazole

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