NL9
Summary
| Name: | [1-(3-chlorophenyl)-1H-pyrazol-4-yl]boronic acid |
| Formula: | C9 H8 B Cl N2 O2 |
| Formal charge: | 0 |
| Formula weight: | 222.436 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | [1-(3-chlorophenyl)-1H-pyrazol-4-yl]boronic acid |
| OpenEye OEToolkits | 1.7.6 | [1-(3-chlorophenyl)pyrazol-4-yl]boronic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | Clc1cccc(c1)n2ncc(c2)B(O)O |
| InChI | InChI | 1.03 | InChI=1S/C9H8BClN2O2/c11-8-2-1-3-9(4-8)13-6-7(5-12-13)10(14)15/h1-6,14-15H |
| InChIKey | InChI | 1.03 | QQIIJLJSZUIAKB-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | OB(O)c1cnn(c1)c2cccc(Cl)c2 |
| SMILES | CACTVS | 3.385 | OB(O)c1cnn(c1)c2cccc(Cl)c2 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | B(c1cnn(c1)c2cccc(c2)Cl)(O)O |
| SMILES | OpenEye OEToolkits | 1.7.6 | B(c1cnn(c1)c2cccc(c2)Cl)(O)O |
