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Molecule
Tolfenpyrad
CAS: 129558-76-5 · C21H22ClN3O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 129558-76-5
- Molecular Formula
- C21H22ClN3O2
- Molecular Mass
- 383.88 g/mol
Identifiers
CAS Registry Number
129558-76-5
SMILES
CCc1nn(C)c(C(=O)NCc2ccc(Oc3ccc(C)cc3)cc2)c1Cl
InChI Key
WPALTCMYPARVNV-UHFFFAOYSA-N
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)
Names and Synonyms
- Tolfenpyrad Synonym
- 1H-Pyrazole-5-carboxamide, 4-chloro-3-ethyl-1-methyl-N-[[4-(4-methylphenoxy)phenyl]methyl]- Synonym
- 4-Chloro-3-ethyl-1-methyl-N-[[4-(4-methylphenoxy)phenyl]methyl]-1H-pyrazole-5-carboxamide Synonym
- Tolfenpyrad Synonym
- OMI 88 Synonym
- 4-Chloro-3-ethyl-1-methyl-N-[[4-(4-methylphenoxy)phenyl]methyl]-1H-pyrazole-5-carboxamide Synonym
- 4-Chloro-3-ethyl-1-methyl-N-[4-(p-tolyloxy)benzyl]pyrazole-5-carboxamide Synonym
- Hachihachi EC Synonym
- NAI 2302 Synonym
- NAI 2303 Synonym
- Torac Synonym
- Bexar Synonym
- Bexar 15SC Synonym
- Apta Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 383.88 g/mol | CAS Common Chemistry |
| 383.879 g/mol | RDKit | |
| 384.884 g/mol | chempirical lib | |
| Canonical SMILES | O=C(NCC1=CC=C(OC2=CC=C(C=C2)C)C=C1)C3=C(Cl)C(=NN3C)CC | CAS Common Chemistry |
| 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) | CAS Common Chemistry |
| InChI Key | InChIKey=WPALTCMYPARVNV-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Tolfenpyrad | CAS Common Chemistry |
| Heavy Atom Count | 27 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| 3 | RDKit | |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 56.150000000000006 Ų | RDKit |
| 56.15 Ų | RDKit | |
| LogP | 4.6666200000000035 | RDKit |
| 4.6666 | RDKit | |
| Molar Refractivity | 106.46120000000003 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2381 | RDKit |
| Exact Mass | 383.14005462399996 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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| 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 = 383.88 g/mol. Edit any field — others recompute live.
