1-phenyl-3-pyridin-4-yl-1H-pyrazole-4-carbaldehyde

Base Information

• Chemical Name: 1-phenyl-3-pyridin-4-yl-1H-pyrazole-4-carbaldehyde
• CAS No.: 371917-81-6
• Molecular Formula: C₁₅H₁₁N₃O
• Molecular Weight: 249.272
• Hs Code.: 2933990090
• European Community (EC) Number: 873-512-2
• DSSTox Substance ID: DTXSID40358097
• Wikidata: Q82138394
• ChEMBL ID: CHEMBL1340508
• Mol file: 371917-81-6.mol

Synonyms:371917-81-6;1-phenyl-3-pyridin-4-yl-1H-pyrazole-4-carbaldehyde;1-Phenyl-3-(pyridin-4-yl)-1H-pyrazole-4-carbaldehyde;1-phenyl-3-(4-pyridinyl)-1H-pyrazole-4-carbaldehyde;1-phenyl-3-pyridin-4-ylpyrazole-4-carbaldehyde;Cambridge id 5920292;MLS000683290;CHEMBL1340508;SCHEMBL23928502;DTXSID40358097;HMS2733P22;MFCD01909781;STL485680;AKOS001010510;NS-03675;SMR000267645;CS-0210237;FT-0770127;EN300-16824;AB00100831-01;Z56787280;1-Phenyl-3-pyridin-4-yl-1H-pyrazole-4-carbaldehyde, AldrichCPR

Chemical Property of 1-phenyl-3-pyridin-4-yl-1H-pyrazole-4-carbaldehyde

Chemical Property:

• Vapor Pressure: 2.23E-08mmHg at 25°C
• Boiling Point: 452.5°C at 760 mmHg
• Flash Point: 227.5°C
• PSA: 47.78000
• Density: 1.2g/cm³
• LogP: 2.74680
• XLogP3: 1.9
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 249.090211983
• Heavy Atom Count: 19
• Complexity: 298

Purity/Quality:

99% ^*data from raw suppliers

1-phenyl-3-pyridin-4-yl-1H-pyrazole-4-carbaldehyde 95% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

• Canonical SMILES: C1=CC=C(C=C1)N2C=C(C(=N2)C3=CC=NC=C3)C=O

Technology Process of 1-phenyl-3-pyridin-4-yl-1H-pyrazole-4-carbaldehyde

There total 5 articles about 1-phenyl-3-pyridin-4-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: 92.0%

N,N-dimethyl-formamide (68-12-2,33513-42-7) + N-phenyl-N'-(1-pyridin-4-yl-ethylidene)hydrazine → 1-phenyl-3-(pyridin-4-yl)-1H-pyrazole-4-carboxaldehyde (371917-81-6)

Guidance literature:

With trichlorophosphate; at 50 ℃; for 0.333333h; Microwave irradiation;

DOI:10.1007/s00044-013-0505-8

Reference yield:

methyl (4-pyridyl) ketone (1122-54-9) → 1-phenyl-3-(pyridin-4-yl)-1H-pyrazole-4-carboxaldehyde (371917-81-6)

Guidance literature:

Multi-step reaction with 2 steps

1.1: sulfuric acid / ethanol / 0.17 h / 20 °C

2.1: trichlorophosphate / 0 - 20 °C

2.2: 0 - 20 °C

With sulfuric acid; trichlorophosphate; In ethanol; 2.1: Vilsmeier-Haack reaction / 2.2: Vilsmeier-Haack reaction;

DOI:10.1080/10426507.2010.550268

Reference yield:

phenylhydrazine (100-63-0) → 1-phenyl-3-(pyridin-4-yl)-1H-pyrazole-4-carboxaldehyde (371917-81-6)

Guidance literature:

Multi-step reaction with 2 steps

1.1: sulfuric acid / ethanol / 0.17 h / 20 °C

2.1: trichlorophosphate / 0 - 20 °C

2.2: 0 - 20 °C

With sulfuric acid; trichlorophosphate; In ethanol; 2.1: Vilsmeier-Haack reaction / 2.2: Vilsmeier-Haack reaction;

DOI:10.1080/10426507.2010.550268

upstream raw materials:

methyl (4-pyridyl) ketone

(E)-2-phenyl-1-(1-(pyridin-4-yl)ethylidene)hydrazine

N,N-dimethyl-formamide

phenylhydrazine

Downstream raw materials:

1-phenyl-3-(pyridin-4-yl)-1H-pyrazole-4-carboxylic acid benzylamide

morpholin-4-yl-[1-phenyl-3-(pyridin-4-yl)-1H-pyrazol-4-yl]methanone

(4-benzylpiperidin-1-yl)-[1-phenyl-3-(pyridin-4-yl)-1H-pyrazol-4-yl]methanone

(4-methylpiperazin-1-yl)-[1-phenyl-3-(pyridin-4-yl)-1H-pyrazol-4-yl]methanone

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