3-(2H-pyrazol-3-yl)benzonitrile

Base Information

• Chemical Name: 3-(2H-pyrazol-3-yl)benzonitrile
• CAS No.: 149739-51-5
• Molecular Formula: C10H7 N3
• Molecular Weight: 169.186
• Hs Code.: 2933199090
• DSSTox Substance ID: DTXSID40445633
• Wikidata: Q82264127
• Mol file: 149739-51-5.mol

Synonyms:3-(1H-Pyrazol-5-yl)benzonitrile;149739-51-5;3-(2H-pyrazol-3-yl)benzonitrile;Benzonitrile, 3-(1H-pyrazol-3-yl)-;3-(1H-pyrazol-3-yl)benzonitrile;Benzonitrile,3-(1H-pyrazol-3-yl)-;SCHEMBL98912;DTXSID40445633;WQWOJXMJOXAWKH-UHFFFAOYSA-N;3-(1H-pyrazol-3-yl)-benzonitrile;AKOS012865146;FT-0690079;EN300-70757;Z1138236775

Chemical Property of 3-(2H-pyrazol-3-yl)benzonitrile

Chemical Property:

• Boiling Point: 413.6±28.0 °C(Predicted)
• PKA: 12.51±0.10(Predicted)
• PSA: 52.47000
• Density: 1.27±0.1 g/cm3(Predicted)
• LogP: 1.94838
• XLogP3: 1.6
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 169.063997236
• Heavy Atom Count: 13
• Complexity: 218

Purity/Quality:

99% ^*data from raw suppliers

3-(1H-pyrazol-3-yl)benzonitrile ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC(=CC(=C1)C2=CC=NN2)C#N

Technology Process of 3-(2H-pyrazol-3-yl)benzonitrile

There total 4 articles about 3-(2H-pyrazol-3-yl)benzonitrile 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: 100.0%

(E)-3-(3-(dimethylamino)acryloyl)benzonitrile (179055-13-1) → 3-pyrazol-3-ylbenzonitrile (149739-51-5)

Guidance literature:

With hydrazine hydrate; acetic acid; In methanol; Ambient temperature;

DOI:10.1016/S0960-894X(97)10191-3

Reference yield:

(E)-3-(3-(dimethylamino)acryloyl)benzonitrile (179055-13-1) → 3-(1H-pyrazol-3-yl)benzonitrile (149739-51-5)

Guidance literature:

With hydrazine hydrate; In ethanol; at 90 ℃; for 3h;

Reference yield:

3-acethylbenzonitrile (6136-68-1) → 3-pyrazol-3-ylbenzonitrile (149739-51-5)

Guidance literature:

Multi-step reaction with 2 steps

1: 79 percent / 2 h / 90 °C

2: 100 percent / H₂NNH₂*H₂O, AcOH / methanol / 24 h / Ambient temperature

With hydrazine hydrate; acetic acid; In methanol;

DOI:10.1021/jm9800853

upstream raw materials:

(E)-3-(3-(dimethylamino)acryloyl)benzonitrile

3-acethylbenzonitrile

Downstream raw materials:

C₂₅H₁₈N₈

3,3',3-[ethylidynetris(1H-pyrazole-1,3-diyl)]tribenzonitrile

C₂₆H₂₀N₈

3,3',3-[methylidynetris(1H-pyrazole-1,3-diyl)]tribenzonitrile

Refernces

• 1、 -. "NITROGENOUS FUSED?RING COMPOUND HAVING PYRAZOLYL GROUP AS SUBSTITUENT AND MEDICINAL COMPOSITION THEREOF". Page 44. . Retrieved 2008/06/13.
• 2、 Tanaka, Akira,Terasawa, Takeshi,Hagihara, Hiroyuki,Sakuma, Yuri,Ishibe, Noriko,Sawada, Masae,Takasugi, Hisashi,Tanaka, Hirokazu. "Inhibitors of acyl-coA:cholesterol O-acyltransferase. 2. Identification and structure-activity relationships of a novel series of N-alkyl-N- (heteroaryl-substituted benzyl)-N'-arylureas". . p. 2390 - 2410. Retrieved 2007/10/03.