1-(4-methoxyphenyl)-1H-pyrazole-4-carbonitrile

Base Information

• Chemical Name: 1-(4-methoxyphenyl)-1H-pyrazole-4-carbonitrile
• CAS No.: 118718-59-5
• Molecular Formula: C11H9N3O
• Molecular Weight: 199.212
• Hs Code.: 2933199090
• DSSTox Substance ID: DTXSID50693305
• Wikidata: Q82622346
• Mol file: 118718-59-5.mol

Synonyms:1-(4-methoxyphenyl)-1H-pyrazole-4-carbonitrile;118718-59-5;1-(4-METHOXYPHENYL)PYRAZOLE-4-CARBONITRILE;SCHEMBL11901011;DTXSID50693305;ZZVNAHFXNNKSOO-UHFFFAOYSA-N;AKOS015899595;FT-0712520

Chemical Property of 1-(4-methoxyphenyl)-1H-pyrazole-4-carbonitrile

Chemical Property:

• Melting Point: 138-141℃ (ethanol water )
• Boiling Point: 358.1±22.0 °C(Predicted)
• PKA: -3.81±0.10(Predicted)
• PSA: 50.84000
• Density: 1.16±0.1 g/cm3(Predicted)
• LogP: 1.75258
• XLogP3: 1.6
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 199.074561919
• Heavy Atom Count: 15
• Complexity: 252

Purity/Quality:

99.3% ^*data from raw suppliers

1-(4-Methoxyphenyl)-1H-pyrazole-4-carbonitrile 97% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: COC1=CC=C(C=C1)N2C=C(C=N2)C#N

Technology Process of 1-(4-methoxyphenyl)-1H-pyrazole-4-carbonitrile

There total 6 articles about 1-(4-methoxyphenyl)-1H-pyrazole-4-carbonitrile 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: 88.0%

(5-amino-1-(4-methoxyphenyl)-1H-pyrazole-4-carbonitrile) (116884-64-1) → 5-chloro-1-(4-methoxyphenyl)-1H-pyrazole-4-carbonitrile (1293979-14-2) + 7-(4-methoxyphenyl)-3H-pyrazolo[3,4-d][1,2,3]triazin-4(7H)-one (116884-15-2) + 1-(4-methoxyphenyl)-1H-pyrazole-4-carbonitrile (118718-59-5)

Guidance literature:

With hydrogenchloride; water; acetic acid; sodium nitrite; at 0 - 20 ℃; for 20h;

DOI:10.1016/j.tetlet.2011.01.040

Reference yield: 82.0%

(5-amino-1-(4-methoxyphenyl)-1H-pyrazole-4-carbonitrile) (116884-64-1) → 1-(4-methoxyphenyl)-1H-pyrazole-4-carbonitrile (118718-59-5)

Guidance literature:

With tert.-butylnitrite; In tetrahydrofuran; for 2h; Reflux;

DOI:10.1590/s0103-50532011000200022

Reference yield: 79.0%

1-(4-methoxyphenyl)-1H-pyrazole-4-carbaldehyde (99984-70-0) → 1-(4-methoxyphenyl)-1H-pyrazole-4-carbonitrile (118718-59-5)

Guidance literature:

With hydroxylamine monohydrate; In formic acid; for 6h; Reflux;

DOI:10.1590/s0103-50532011000200022

upstream raw materials:

1-(4-methoxyphenyl)-1H-pyrazole-4-carbaldehyde

4-methoxyphenylhydrazine hydrochloride

(5-amino-1-(4-methoxyphenyl)-1H-pyrazole-4-carbonitrile)

1-(4-methoxyphenyl)-1H-pyrazole

Downstream raw materials:

1-(4-methoxyphenyl)-1H-pyrazole-4-carboximidamide

5-[1-(4-methoxyphenyl)-1H-pyrazole-4-yl]-1H-tetrazole