Ethanone, 1-(1H-pyrazol-3-yl)- (9CI) Chemical Properties

Melting point:

100-101 °C(Solv: benzene (71-43-2))

Boiling point:

277.7±13.0 °C(Predicted)

Density 

1.190±0.06 g/cm3(Predicted)

storage temp. 

Sealed in dry,Room Temperature

pka

10.96±0.10(Predicted)

Appearance

Off-white to light yellow Solid

InChI

InChI=1S/C5H6N2O/c1-4(8)5-2-3-6-7-5/h2-3H,1H3,(H,6,7)

InChIKey

BHTZCIGVYSJBQB-UHFFFAOYSA-N

SMILES

C(=O)(C1C=CNN=1)C

Safety Information

HS Code 

2933199090

Ethanone, 1-(1H-pyrazol-3-yl)- (9CI) Usage And Synthesis

Uses

Ethanone, 1-(1H-pyrazol-3-yl)- (9CI) can be used in pharmaceutical synthesis.

Synthesis

Example 18, Step A: Trimethylsilylated diazomethane (50 mL, 2 M hexane solution, 300 mmol) was added slowly and dropwise to a solution of but-3-yn-2-one (20.4 g, 300 mmol) in tetrahydrofuran (THF, 250 mL), and the temperature was maintained at 20-30 °C during the reaction using an ice bath (delayed exothermic phenomena were observed). The reaction mixture was stirred continuously for 3 h at room temperature. Upon completion of the reaction, it was quenched by the addition of water (500 mL) and subsequently extracted with ethyl acetate (EtOAc). The organic layers were combined, dried over anhydrous sodium sulfate (Na2SO4), filtered and the filtrate was concentrated under reduced pressure to give the target product 18b (31 g, 94% yield).

References

[1] Patent: WO2012/6760, 2012, A1. Location in patent: Page/Page column 54