3H-Pyrazol-3-one,5-ethoxy-2,4-dihydro-2-(4-nitrophenyl)- (4105-90-2)

The 3-Ethoxy-1-(4-nitrophenyl)-2-pyrazolin-5-one with the CAS number 4105-90-2 is also called 3H-Pyrazol-3-one,5-ethoxy-2,4-dihydro-2-(4-nitrophenyl)-. The IUPAC name is 5-ethoxy-2-(4-nitrophenyl)-4H-pyrazol-3-one. Its molecular formula is C₁₁H₁₁N₃O₄. The EINECS registry number is 223-882-0. While using this chemical, you should avoid it contact with skin and eyes.

The properties of the 3-Ethoxy-1-(4-nitrophenyl)-2-pyrazolin-5-one are: (1)ACD/LogP: 1.15; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.15; (4)ACD/LogD (pH 7.4): 1.15; (5)ACD/BCF (pH 5.5): 4.4; (6)ACD/BCF (pH 7.4): 4.4; (7)ACD/KOC (pH 5.5): 100.47; (8)ACD/KOC (pH 7.4): 100.48; (9)#H bond acceptors: 7; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 87.72Ų; (13)Index of Refraction: 1.63; (14)Molar Refractivity: 62.86 cm³; (15)Molar Volume: 176.4 cm³; (16)Polarizability: 24.92×10^-24cm³; (17)Surface Tension: 57.5 dyne/cm; (18)Enthalpy of Vaporization: 64.03 kJ/mol; (19)Vapour Pressure: 2.59×10^-6 mmHg at 25°C.

Uses: This chemical can react with propan-2-one to prepare 5-ethoxy-4-isopropylidene-2-(4-nitro-phenyl)-2,4-dihydro-pyrazol-3-one. This reaction needs heating. The yield is 79%.

You can still convert the following datas into molecular structure:
(1)SMILES: [O-][N+](=O)c2ccc(N1/N=C(/OCC)CC1=O)cc2
(2)InChI: InChI=1/C11H11N3O4/c1-2-18-10-7-11(15)13(12-10)8-3-5-9(6-4-8)14(16)17/h3-6H,2,7H2,1H3
(3)InChIKey: XWXGLGWXBJDMPT-UHFFFAOYAC