Basic information
- Name:
1H-Pyrazole-5-carboxamide,4-chloro-3-ethyl-1-methyl-N-[[4-(4-methylphenoxy)phenyl]methyl]-
- Superlist Name:
- Tolfenpyrad
- CAS No.:
129558-76-5
- Molecular Structure:
![Molecular Structure of 129558-76-5 (1H-Pyrazole-5-carboxamide,4-chloro-3-ethyl-1-methyl-N-[[4-(4-methylphenoxy)phenyl]methyl]-)](http://www.lookchem.com/300w/2010/0618/129558-76-5.jpg)
- Formula:
- C21H22ClN3O2
- Molecular Weight:
- 383.87
- Synonyms:
- 4-Chloro-3-ethyl-1-methyl-N-[4-(p-tolyloxy)benzyl]pyrazole-5-carboxamide;4-Chloro-3-ethyl-1-methyl-N-[[4-(4-methylphenoxy)phenyl]methyl]-1H-pyrazole-5-carboxamide;Hachihachi EC;NAI 2302;OMI 88;Tolfenpyrad;
- Density:
- 1.216 g/cm3
- Boiling Point:
- 539.982 °C at 760 mmHg
- Flash Point:
- 280.371 °C
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Specification
The Tolfenpyrad is an organic compound with the formula C21H22ClN3O2. The IUPAC name of this chemical is 4-chloro-5-ethyl-2-methyl-N-[[4-(4-methylphenoxy)phenyl]methyl]pyrazole-3-carboxamide. With the CAS registry number 129558-76-5, it is also named as 1H-Pyrazole-5-carboxamide, 4-chloro-3-ethyl-1-methyl-N-[[4-(4-methylphenoxy)phenyl]methyl]-.
Physical properties about Tolfenpyrad are: (1)ACD/LogP: 5.20; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 5; (4)ACD/LogD (pH 7.4): 5; (5)ACD/BCF (pH 5.5): 1581; (6)ACD/BCF (pH 7.4): 1581; (7)ACD/KOC (pH 5.5): 6782; (8)ACD/KOC (pH 7.4): 6782; (9)#H bond acceptors: 5; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 6; (12)Polar Surface Area: 56.15 Å2; (13)Index of Refraction: 1.6; (14)Molar Refractivity: 108.032 cm3; (15)Molar Volume: 315.681 cm3; (16)Polarizability: 42.827×10-24cm3; (17)Surface Tension: 42.402 dyne/cm; (18)Density: 1.216 g/cm3; (19)Flash Point: 280.371 °C; (20)Enthalpy of Vaporization: 81.752 kJ/mol; (21)Boiling Point: 539.982 °C at 760 mmHg.
You can still convert the following datas into molecular structure:
(1)SMILES: Clc3c(nn(c3C(=O)NCc2ccc(Oc1ccc(cc1)C)cc2)C)CC
(2)InChI: InChI=1/C21H22ClN3O2/c1-4-18-19(22)20(25(3)24-18)21(26)23-13-15-7-11-17(12-8-15)27-16-9-5-14(2)6-10-16/h5-12H,4,13H2,1-3H3,(H,23,26)
(3)InChIKey: WPALTCMYPARVNV-UHFFFAOYAH
(4)Std. InChI: InChI=1S/C21H22ClN3O2/c1-4-18-19(22)20(25(3)24-18)21(26)23-13-15-7-11-17(12-8-15)27-16-9-5-14(2)6-10-16/h5-12H,4,13H2,1-3H3,(H,23,26)
(5)Std. InChIKey: WPALTCMYPARVNV-UHFFFAOYSA-N