TKM
Summary
| Name: | 1-(oxan-4-yl)-1H-pyrazole-5-carboxylic acid |
| Formula: | C9 H12 N2 O3 |
| Formal charge: | 0 |
| Formula weight: | 196.203 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 1-(oxan-4-yl)-1H-pyrazole-5-carboxylic acid |
| OpenEye OEToolkits | 2.0.7 | 2-(oxan-4-yl)pyrazole-3-carboxylic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(O)c1ccnn1C1CCOCC1 |
| InChI | InChI | 1.06 | InChI=1S/C9H12N2O3/c12-9(13)8-1-4-10-11(8)7-2-5-14-6-3-7/h1,4,7H,2-3,5-6H2,(H,12,13) |
| InChIKey | InChI | 1.06 | CXJSIUBTTAXWQT-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | OC(=O)c1ccnn1C2CCOCC2 |
| SMILES | CACTVS | 3.385 | OC(=O)c1ccnn1C2CCOCC2 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1cnn(c1C(=O)O)C2CCOCC2 |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1cnn(c1C(=O)O)C2CCOCC2 |
