N95
Summary
| Name: | [1-(6-chloropyrimidin-4-yl)-1H-pyrazol-4-yl]boronic acid |
| Formula: | C7 H6 B Cl N4 O2 |
| Formal charge: | 0 |
| Formula weight: | 224.412 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | [1-(6-chloropyrimidin-4-yl)-1H-pyrazol-4-yl]boronic acid |
| OpenEye OEToolkits | 1.7.6 | [1-(6-chloranylpyrimidin-4-yl)pyrazol-4-yl]boronic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | Clc1ncnc(c1)n2ncc(c2)B(O)O |
| InChI | InChI | 1.03 | InChI=1S/C7H6BClN4O2/c9-6-1-7(11-4-10-6)13-3-5(2-12-13)8(14)15/h1-4,14-15H |
| InChIKey | InChI | 1.03 | FINXKFQNFLSJBL-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | OB(O)c1cnn(c1)c2cc(Cl)ncn2 |
| SMILES | CACTVS | 3.385 | OB(O)c1cnn(c1)c2cc(Cl)ncn2 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | B(c1cnn(c1)c2cc(ncn2)Cl)(O)O |
| SMILES | OpenEye OEToolkits | 1.7.6 | B(c1cnn(c1)c2cc(ncn2)Cl)(O)O |
