Ethanone,1-(1H-pyrazol-4-yl)- (25016-16-4)

The 4-Acetylpyrazole, with CAS registry number 25016-16-4, belongs to the following product category: Acetylgroup. Its systematic name and its IUPAC name are the same, which is 1-(1H-pyrazol-4-yl)ethanone. Besides this, it is also called Ethanone, 1-(1H-pyrazol-4-yl)-. And the chemical formula of this chemical is C₅H₆N₂O.

Physical properties of 4-Acetylpyrazole: (1)ACD/LogP: -0.24; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -0.24; (4)ACD/LogD (pH 7.4): -0.24; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 17.72; (8)ACD/KOC (pH 7.4): 17.72; (9)#H bond acceptors: 3; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 34.89 Å²; (13)Index of Refraction: 1.535; (14)Molar Refractivity: 28.8 cm³; (15)Molar Volume: 92.5 cm³; (16)Polarizability: 11.41×10^-24cm³; (17)Surface Tension: 50.1 dyne/cm; (18)Enthalpy of Vaporization: 51.63 kJ/mol; (19)Vapour Pressure: 0.00446 mmHg at 25°C.

Preparation: this chemical can be prepared by 4-Ethinylpyrazol. This reaction will need reagents HgO, BF₃/EtOEt, trichloroacetic acid and solvent methanol. The reaction time is 12 hour(s). The yield is about 50%.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(c1cnnc1)C
(2)InChI: InChI=1/C5H6N2O/c1-4(8)5-2-6-7-3-5/h2-3H,1H3,(H,6,7)
(3)InChIKey: SSGVCJCDGSZFJI-UHFFFAOYAX
(4)Std. InChI: InChI=1S/C5H6N2O/c1-4(8)5-2-6-7-3-5/h2-3H,1H3,(H,6,7)
(5)Std. InChIKey: SSGVCJCDGSZFJI-UHFFFAOYSA-N