51D
Summary
| Name: | 3-chloro-4-fluoro-5-[6-(1H-pyrazol-1-yl)pyrimidin-4-yl]benzonitrile |
| Formula: | C14 H7 Cl F N5 |
| Formal charge: | 0 |
| Formula weight: | 299.69 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 3-chloro-4-fluoro-5-[6-(1H-pyrazol-1-yl)pyrimidin-4-yl]benzonitrile |
| OpenEye OEToolkits | 1.9.2 | 3-chloranyl-4-fluoranyl-5-(6-pyrazol-1-ylpyrimidin-4-yl)benzenecarbonitrile |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | c1(c(cc(cc1Cl)C#N)c2ncnc(c2)n3cccn3)F |
| InChI | InChI | 1.03 | InChI=1S/C14H7ClFN5/c15-11-5-9(7-17)4-10(14(11)16)12-6-13(19-8-18-12)21-3-1-2-20-21/h1-6,8H |
| InChIKey | InChI | 1.03 | UPDNOLJVPHHECL-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Fc1c(Cl)cc(cc1c2cc(ncn2)n3cccn3)C#N |
| SMILES | CACTVS | 3.385 | Fc1c(Cl)cc(cc1c2cc(ncn2)n3cccn3)C#N |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.9.2 | c1cnn(c1)c2cc(ncn2)c3cc(cc(c3F)Cl)C#N |
| SMILES | OpenEye OEToolkits | 1.9.2 | c1cnn(c1)c2cc(ncn2)c3cc(cc(c3F)Cl)C#N |
