3H-Pyrazol-3-one,1,2-dihydro-1,5-dimethyl-4-[(1-methylethyl)amino]-2-phenyl-, hydrochloride(1:1) (18342-39-7)

The Isopyrin hydrochloride is an organic compound with the formula C₁₄H₁₉N₃O^.HCl. The IUPAC name of this chemical is 1,5-dimethyl-2-phenyl-4-(propan-2-ylamino)pyrazol-3-one hydrochloride. With the CAS registry number 18342-39-7, it is also named as 1,2-Dihydro-4-((isopropyl)amino)-1,5-dimethyl-2-phenyl-3H-pyrazol-3-one hydrochloride. Besides, It is harmful if swallowed, which should be stored at temperature of 2-8°C.

Physical properties about Isopyrin hydrochloride are: (1)ACD/LogP: 0.90; (2)ACD/LogD (pH 5.5): 0.89; (3)ACD/LogD (pH 7.4): 0.9; (4)ACD/BCF (pH 5.5): 2.8; (5)ACD/BCF (pH 7.4): 2.85; (6)ACD/KOC (pH 5.5): 72.36; (7)ACD/KOC (pH 7.4): 73.68; (8)#H bond acceptors: 4; (9)#H bond donors: 1; (10)#Freely Rotating Bonds: 3; (11)Polar Surface Area: 26.79 Å²; (12)Flash Point: 164.6 °C; (13)Enthalpy of Vaporization: 59.29 kJ/mol; (14)Boiling Point: 348.5 °C at 760 mmHg; (15)Vapour Pressure: 5E-05 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: Cl.O=C2\C(=C(/N(N2c1ccccc1)C)C)NC(C)C
(2)InChI: InChI=1/C14H19N3O.ClH/c1-10(2)15-13-11(3)16(4)17(14(13)18)12-8-6-5-7-9-12;/h5-10,15H,1-4H3;1H
(3)InChIKey: WJPVTNJDDFIBKU-UHFFFAOYAF
(4)Std. InChI: InChI=1S/C14H19N3O.ClH/c1-10(2)15-13-11(3)16(4)17(14(13)18)12-8-6-5-7-9-12;/h5-10,15H,1-4H3;1H
(5)Std. InChIKey: WJPVTNJDDFIBKU-UHFFFAOYSA-N