8S1
Summary
| Name: | 5-amino-1-(2-chlorophenyl)-1H-pyrazole-4-carbonitrile |
| Formula: | C10 H7 Cl N4 |
| Formal charge: | 0 |
| Formula weight: | 218.642 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 5-amino-1-(2-chlorophenyl)-1H-pyrazole-4-carbonitrile |
| OpenEye OEToolkits | 2.0.6 | 5-azanyl-1-(2-chlorophenyl)pyrazole-4-carbonitrile |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | n1cc(c(N)n1c2ccccc2Cl)C#N |
| InChI | InChI | 1.03 | InChI=1S/C10H7ClN4/c11-8-3-1-2-4-9(8)15-10(13)7(5-12)6-14-15/h1-4,6H,13H2 |
| InChIKey | InChI | 1.03 | FAKNEJZRRRHJEU-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Nc1n(ncc1C#N)c2ccccc2Cl |
| SMILES | CACTVS | 3.385 | Nc1n(ncc1C#N)c2ccccc2Cl |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | c1ccc(c(c1)n2c(c(cn2)C#N)N)Cl |
| SMILES | OpenEye OEToolkits | 2.0.6 | c1ccc(c(c1)n2c(c(cn2)C#N)N)Cl |
