3-(Thiophen-2-yl)-1h-pyrazole-4-carbaldehyde

Base Information

• Chemical Name: 3-(Thiophen-2-yl)-1h-pyrazole-4-carbaldehyde
• CAS No.: 26033-27-2
• Molecular Formula: C₈H₆N₂OS
• Molecular Weight: 178.214
• Hs Code.: 2934999090
• European Community (EC) Number: 832-460-0
• DSSTox Substance ID: DTXSID80353208
• Nikkaji Number: J889.077C
• Wikidata: Q72508907
• Mol file: 26033-27-2.mol

Synonyms:26033-27-2;3-(thiophen-2-yl)-1h-pyrazole-4-carbaldehyde;3-(2-THIENYL)-1H-PYRAZOLE-4-CARBALDEHYDE;5-thiophen-2-yl-1H-pyrazole-4-carbaldehyde;3-Thiophen-2-yl-1H-pyrazole-4-carbaldehyde;3-thien-2-yl-1H-pyrazole-4-carbaldehyde;5-(thiophen-2-yl)-1H-pyrazole-4-carbaldehyde;1H-Pyrazole-4-carboxaldehyde,3-(2-thienyl)-;1H-Pyrazole-4-carboxaldehyde, 3-(2-thienyl)-;SCHEMBL1337388;DTXSID80353208;DDQIKYLVCQKLHT-UHFFFAOYSA-N;MFCD02677688;STK499929;AKOS000266169;AKOS005167455;BS-3964;DS-2850;NCGC00342520-01;BB 0221290;BB 0249072;CS-0067817;FT-0613592;3-thiophen-2-yl-1h-pyrazole-4-carboxaldehyde;EN300-24712;C74349;AB01334533-02;A851451;2H-Indol-2-one, 1,3-dihydro-5-hydroxy-1,3-dimethyl-;3-(2-Thienyl)-1H-pyrazole-4-carbaldehyde, AldrichCPR;Z199469156

Chemical Property of 3-(Thiophen-2-yl)-1h-pyrazole-4-carbaldehyde

Chemical Property:

• Vapor Pressure: 1.37E-07mmHg at 25°C
• Melting Point: 63-66°C
• Refractive Index: 1.686
• Boiling Point: 429.8 °C at 760 mmHg
• PKA: 10.93±0.50(Predicted)
• Flash Point: 213.7 °C
• PSA: 73.99000
• Density: 1.398 g/cm³
• LogP: 1.95070
• Storage Temp.: under inert gas (nitrogen or Argon) at 2–8 °C
• XLogP3: 1.1
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 178.02008399
• Heavy Atom Count: 12
• Complexity: 176

Purity/Quality:

97% ^*data from raw suppliers

3-(thiophen-2-yl)-1H-pyrazole-4-carbaldehyde ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xi
• Hazard Codes: Xi,Xn
• Statements: 36/37/38-41-37/38-22
• Safety Statements: 26-36/37/39-39

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CSC(=C1)C2=C(C=NN2)C=O

Technology Process of 3-(Thiophen-2-yl)-1h-pyrazole-4-carbaldehyde

There total 2 articles about 3-(Thiophen-2-yl)-1h-pyrazole-4-carbaldehyde 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: 45.0%

2-acetylthiophene semicarbazone (3771-70-8) + N,N-dimethyl-formamide (68-12-2,33513-42-7) → 3-(thiophen-2-yl)-1H-pyrazole-4-carbaldehyde (26033-27-2)

Guidance literature:

With trichlorophosphate; at 40 - 80 ℃;

DOI:10.1007/s11176-005-0318-7

Reference yield:

2-Acetylthiophene (88-15-3,97511-16-5) → 3-(thiophen-2-yl)-1H-pyrazole-4-carbaldehyde (26033-27-2)

Guidance literature:

Multi-step reaction with 2 steps

1.1: AcONa / ethanol / 0.75 h / Heating

1.2: ethanol / 1 h / Heating

2.1: 45 percent / POCl₃ / 40 - 80 °C

With sodium acetate; trichlorophosphate; In ethanol; 2.1: Vilsmeier formylation;

DOI:10.1007/s11176-005-0318-7

Reference yield: 43.0%

3-(thiophen-2-yl)-1H-pyrazole-4-carbaldehyde (26033-27-2) + N,N-diethylaniline (93-05-0) → N1,N1-diethyl-N4-[[3-(thiophen-2-yl)-1H-pyrazol-4-yl]methyl]benzene-1,4-diamine

Guidance literature:

3-(thiophen-2-yl)-1H-pyrazole-4-carbaldehyde; N,N-diethylaniline; With acetic acid; sodium sulfate; In tetrahydrofuran; at 20 ℃; Schlenk technique;

With sodium cyanoborohydride; In tetrahydrofuran; at 20 ℃; Schlenk technique;

DOI:10.1021/acs.jmedchem.9b01086

upstream raw materials:

2-acetylthiophene semicarbazone

N,N-dimethyl-formamide

2-Acetylthiophene

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