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Molecule
Tebufenpyrad
CAS: 119168-77-3 · C18H24ClN3O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 119168-77-3
- Molecular Formula
- C18H24ClN3O
- Molecular Mass
- 333.86 g/mol
Identifiers
CAS Registry Number
119168-77-3
SMILES
CCc1nn(C)c(C(=O)NCc2ccc(C(C)(C)C)cc2)c1Cl
InChI Key
ZZYSLNWGKKDOML-UHFFFAOYSA-N
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)
Names and Synonyms
- Tebufenpyrad Common Name
- 1H-Pyrazole-5-carboxamide, 4-chloro-N-[[4-(1,1-dimethylethyl)phenyl]methyl]-3-ethyl-1-methyl- Synonym
- 4-Chloro-N-[[4-(1,1-dimethylethyl)phenyl]methyl]-3-ethyl-1-methyl-1H-pyrazole-5-carboxamide Synonym
- N-(4-tert-Butylbenzyl)-4-chloro-3-ethyl-1-methylpyrazole-5-carboxamide Synonym
- MK 239 Synonym
- AC 801757 Synonym
- Tebufenpyrad Synonym
- Pyranica Synonym
- Fenpyrad Synonym
- Masai Synonym
- Oscar Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Melting Point | 61.5 °C | CAS Common Chemistry |
| Name | Tebufenpyrad | CAS Common Chemistry |
| Molecular Mass | 333.86 g/mol | CAS Common Chemistry |
| 333.86300000000006 g/mol | RDKit | |
| 333.863 g/mol | RDKit | |
| 334.868 g/mol | chempirical lib | |
| 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 |
| Heavy Atom Count | 23 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| 2 | 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 |
| 3.8634 | RDKit | |
| 4.13 | chempirical lib | |
| Molar Refractivity | 93.90820000000005 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4444 | RDKit |
| Exact Mass | 333.160790068 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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20
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| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
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MW = 333.86 g/mol. Edit any field — others recompute live.
