4ZF
Summary
| Name: | (5E)-5-(3H-indol-3-ylidene)-2,5-dihydro-1H-pyrazole-3-carboxylic acid |
| Formula: | C12 H9 N3 O2 |
| Formal charge: | 0 |
| Formula weight: | 227.219 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (5E)-5-(3H-indol-3-ylidene)-2,5-dihydro-1H-pyrazole-3-carboxylic acid |
| OpenEye OEToolkits | 1.9.2 | (5E)-5-indol-3-ylidene-1,2-dihydropyrazole-3-carboxylic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | C=2\C(c1c(cccc1)N=2)=C3/C=C(C(=O)O)NN3 |
| InChI | InChI | 1.03 | InChI=1S/C12H9N3O2/c16-12(17)11-5-10(14-15-11)8-6-13-9-4-2-1-3-7(8)9/h1-6,14-15H,(H,16,17)/b10-8- |
| InChIKey | InChI | 1.03 | NYULOUAUQQHVOB-NTMALXAHSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | OC(=O)C1=C\C(NN1)=C2/C=Nc3ccccc23 |
| SMILES | CACTVS | 3.385 | OC(=O)C1=CC(NN1)=C2C=Nc3ccccc23 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.9.2 | c1ccc2c(c1)/C(=C\3/C=C(NN3)C(=O)O)/C=N2 |
| SMILES | OpenEye OEToolkits | 1.9.2 | c1ccc2c(c1)C(=C3C=C(NN3)C(=O)O)C=N2 |
