4A5
Summary
| Name: | (4-bromo-3-cyclopropyl-1H-pyrazol-1-yl)acetic acid |
| Formula: | C8 H9 Br N2 O2 |
| Formal charge: | 0 |
| Formula weight: | 245.073 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (4-bromo-3-cyclopropyl-1H-pyrazol-1-yl)acetic acid |
| OpenEye OEToolkits | 1.9.2 | 2-(4-bromanyl-3-cyclopropyl-pyrazol-1-yl)ethanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(O)Cn1nc(c(Br)c1)C2CC2 |
| InChI | InChI | 1.03 | InChI=1S/C8H9BrN2O2/c9-6-3-11(4-7(12)13)10-8(6)5-1-2-5/h3,5H,1-2,4H2,(H,12,13) |
| InChIKey | InChI | 1.03 | DLIOLRMWZAEYPN-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | OC(=O)Cn1cc(Br)c(n1)C2CC2 |
| SMILES | CACTVS | 3.385 | OC(=O)Cn1cc(Br)c(n1)C2CC2 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.9.2 | c1c(c(nn1CC(=O)O)C2CC2)Br |
| SMILES | OpenEye OEToolkits | 1.9.2 | c1c(c(nn1CC(=O)O)C2CC2)Br |
