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Tebufenpyrad
CAS: 119168-77-3 | C18H24ClN3O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
119168-77-3
Molecular Formula:
C18H24ClN3O
Molecular Mass:
333.86 g/mol
Names and Synonyms:
Tebufenpyrad
1H-Pyrazole-5-carboxamide, 4-chloro-N-[[4-(1,1-dimethylethyl)phenyl]methyl]-3-ethyl-1-methyl-
4-Chloro-N-[[4-(1,1-dimethylethyl)phenyl]methyl]-3-ethyl-1-methyl-1H-pyrazole-5-carboxamide
N-(4-tert-Butylbenzyl)-4-chloro-3-ethyl-1-methylpyrazole-5-carboxamide
MK 239
AC 801757
Tebufenpyrad
Pyranica
Fenpyrad
Masai
Oscar
Identifiers:
SMILES:
CCc1nn(C)c(C(=O)NCc2ccc(C(C)(C)C)cc2)c1Cl
InChI:
InChI=1S/C18H24ClN3O/c1-6-14-15(19)16(22(5)21-14)17(23)20-11-12-7-9-13(10-8-12)18(2,3)4/h7-10H,6,11H2,1-5H3,(H,20,23)
Key Properties
Melting Point
61.5 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
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5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 333.86 g/mol | CAS Common Chemistry |
| 333.86300000000006 g/mol | RDKit | |
| 333.160790068 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Tebufenpyrad | CAS Common Chemistry |
| Canonical SMILES | O=C(NCC1=CC=C(C=C1)C(C)(C)C)C2=C(Cl)C(=NN2C)CC | CAS Common Chemistry |
| InChI | InChI=1S/C18H24ClN3O/c1-6-14-15(19)16(22(5)21-14)17(23)20-11-12-7-9-13(10-8-12)18(2,3)4/h7-10H,6,11H2,1-5H3,(H,20,23) | CAS Common Chemistry |
| InChI Key | InChIKey=ZZYSLNWGKKDOML-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 61.5 °C | CAS Common Chemistry |
| Name | Tebufenpyrad | CAS Common Chemistry |
| Heavy Atom Count | 23 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 46.92 Ų | RDKit |
| LogP | 3.863400000000003 | RDKit |
| Molar Refractivity | 93.90820000000005 | RDKit |
