A1AXR
Summary
| Name: | [3-(4-methylphenyl)-1H-pyrazol-1-yl]acetic acid |
| Formula: | C12 H12 N2 O2 |
| Formal charge: | 0 |
| Formula weight: | 216.236 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | [3-(4-methylphenyl)-1H-pyrazol-1-yl]acetic acid |
| OpenEye OEToolkits | 2.0.7 | 2-[3-(4-methylphenyl)pyrazol-1-yl]ethanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | OC(=O)Cn1ccc(n1)c1ccc(C)cc1 |
| InChI | InChI | 1.06 | InChI=1S/C12H12N2O2/c1-9-2-4-10(5-3-9)11-6-7-14(13-11)8-12(15)16/h2-7H,8H2,1H3,(H,15,16) |
| InChIKey | InChI | 1.06 | JVTYKOFIZWQPAR-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Cc1ccc(cc1)c2ccn(CC(O)=O)n2 |
| SMILES | CACTVS | 3.385 | Cc1ccc(cc1)c2ccn(CC(O)=O)n2 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | Cc1ccc(cc1)c2ccn(n2)CC(=O)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | Cc1ccc(cc1)c2ccn(n2)CC(=O)O |
