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Molecule
Imazethapyr
CAS: 81335-77-5 · C15H19N3O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 81335-77-5
- Molecular Formula
- C15H19N3O3
- Molecular Mass
- 289.34 g/mol
Identifiers
CAS Registry Number
81335-77-5
SMILES
CCc1cnc(C2=NC(=O)C(C)(C(C)C)N2)c(C(=O)O)c1
InChI Key
XVOKUMIPKHGGTN-UHFFFAOYSA-N
InChI
InChI=1S/C15H19N3O3/c1-5-9-6-10(13(19)20)11(16-7-9)12-17-14(21)15(4,18-12)8(2)3/h6-8H,5H2,1-4H3,(H,19,20)(H,17,18,21)
Names and Synonyms
- Imazethapyr Synonym
- AC 263499 Synonym
- Pivot Synonym
- 3-Pyridinecarboxylic acid, 2-[4,5-dihydro-4-methyl-4-(1-methylethyl)-5-oxo-1H-imidazol-2-yl]-5-ethyl- Synonym
- 2-[4,5-Dihydro-4-methyl-4-(1-methylethyl)-5-oxo-1H-imidazol-2-yl]-5-ethyl-3-pyridinecarboxylic acid Synonym
- CL 263499 Synonym
- (±)-Imazethapyr Synonym
- 5-Ethyl-2-(4-isopropyl-4-methyl-5-oxo-2-imidazolin-2-yl) nicotinic acid Synonym
- Fabian Synonym
- (±)-5-Ethyl-2-(4-isopropyl-4-methyl-5-oxo-4,5-dihydro-1H-imidazol-2-yl)nicotinic acid Synonym
- Pursuit 10 Synonym
- Imazethapyr Synonym
- Pursuit Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 289.34 g/mol | CAS Common Chemistry |
| 289.335 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C=1C=C(C=NC1C2=NC(=O)C(N2)(C)C(C)C)CC | CAS Common Chemistry |
| InChI | InChI=1S/C15H19N3O3/c1-5-9-6-10(13(19)20)11(16-7-9)12-17-14(21)15(4,18-12)8(2)3/h6-8H,5H2,1-4H3,(H,19,20)(H,17,18,21) | CAS Common Chemistry |
| InChI Key | InChIKey=XVOKUMIPKHGGTN-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 172-175 °C | CAS Common Chemistry |
| Name | Imazethapyr | CAS Common Chemistry |
| Heavy Atom Count | 21 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 91.65 Ų | RDKit |
| 91.12 Ų | chempirical lib | |
| LogP | 1.6333 | RDKit |
| 1.74 | chempirical lib | |
| Molar Refractivity | 78.49700000000004 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4667 | RDKit |
| 0.47 | chempirical lib | |
| Exact Mass | 289.142641468 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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.
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MW = 289.34 g/mol. Edit any field — others recompute live.
