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15957-48-9

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Basic Information
CAS No.: 15957-48-9
Name: 1-(2,4,6-Trichlorophenyl)-3-propeneamido-5-pyrazolone
Molecular Structure:
Molecular Structure of 15957-48-9 (1-(2,4,6-Trichlorophenyl)-3-propeneamido-5-pyrazolone)
Formula: C12H8Cl3N3O2
Molecular Weight: 332.57
Synonyms: Acrylamide,N-[5-oxo-1-(2,4,6-trichlorophenyl)-2-pyrazolin-3-yl]- (8CI);N-[5-Oxo-1-(2,4,6-trichlorophenyl)-2-pyrazolin-3-yl]-acrylamide;;N-[4,5-Dihydro-5-oxo-1-(2,4,6-trichlorophenyl)-1H-pyrazol-3-yl]-2-propenamide;
Density: 1.57 g/cm3
PSA: 61.77000
LogP: 2.89070
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Specification

The 1-(2,4,6-Trichlorophenyl)-3-propeneamido-5-pyrazolone, with the cas registry number 15957-48-9, has the systematic name of N-[5-oxo-1-(2,4,6-trichlorophenyl)-4,5-dihydro-1H-pyrazol-3-yl]prop-2-enamide. And it is also called N-[4,5-Dihydro-5-oxo-1-(2,4,6-trichlorophenyl)-1H-pyrazol-3-yl]-2-propenamide. The molecular formula of  the chemical is C12H8Cl3N3O2 .

The characteristics of this chemical are as followings: (1)ACD/LogP: 2.29; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.29; (4)ACD/LogD (pH 7.4): 2.27; (5)ACD/BCF (pH 5.5): 32.6; (6)ACD/BCF (pH 7.4): 30.69; (7)ACD/KOC (pH 5.5): 421.35; (8)ACD/KOC (pH 7.4): 396.66; (9)#H bond acceptors: 5; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 52.98 Å2; (13)Index of Refraction: 1.663; (14)Molar Refractivity: 78.13 cm3; (15)Molar Volume: 210.6 cm3; (16)Polarizability: 30.97×10-24cm3; (17)Surface Tension: 54.3 dyne/cm; (18)Density: 1.57 g/cm3. 

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: Clc1c(c(Cl)cc(Cl)c1)N2/N=C(/NC(=O)\C=C)CC2=O
(2)InChI: InChI=1/C12H8Cl3N3O2/c1-2-10(19)16-9-5-11(20)18(17-9)12-7(14)3-6(13)4-8(12)15/h2-4H,1,5H2,(H,16,17,19)
(3)InChIKey: UVNWHWBXZBRRON-UHFFFAOYAB