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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
Names and Synonyms:
Imazethapyr
AC 263499
Pivot
3-Pyridinecarboxylic acid, 2-[4,5-dihydro-4-methyl-4-(1-methylethyl)-5-oxo-1H-imidazol-2-yl]-5-ethyl-
2-[4,5-Dihydro-4-methyl-4-(1-methylethyl)-5-oxo-1H-imidazol-2-yl]-5-ethyl-3-pyridinecarboxylic acid
CL 263499
(±)-Imazethapyr
5-Ethyl-2-(4-isopropyl-4-methyl-5-oxo-2-imidazolin-2-yl) nicotinic acid
Fabian
(±)-5-Ethyl-2-(4-isopropyl-4-methyl-5-oxo-4,5-dihydro-1H-imidazol-2-yl)nicotinic acid
Pursuit 10
Imazethapyr
Pursuit
Identifiers:
SMILES:
CCc1cnc(C2=NC(=O)C(C)(C(C)C)N2)c(C(=O)O)c1
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)
Key Properties
Melting Point
172-175 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
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 | 289.34 g/mol | CAS Common Chemistry |
| 289.335 g/mol | RDKit | |
| 289.142641468 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 |
| LogP | 1.6333 | RDKit |
| Molar Refractivity | 78.49700000000004 | RDKit |
