QD3
Summary
| Name: | 4-[3-(trifluoromethyl)-5,6,7,8-tetrahydrocyclohepta[c]pyrazol-1(4H)-yl]butanoic acid |
| Formula: | C13 H17 F3 N2 O2 |
| Formal charge: | 0 |
| Formula weight: | 290.281 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 4-[3-(trifluoromethyl)-5,6,7,8-tetrahydrocyclohepta[c]pyrazol-1(4H)-yl]butanoic acid |
| OpenEye OEToolkits | 2.0.7 | 4-[3-(trifluoromethyl)-5,6,7,8-tetrahydro-4~{H}-cyclohepta[c]pyrazol-1-yl]butanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | FC(F)(F)c1nn(CCCC(=O)O)c2CCCCCc12 |
| InChI | InChI | 1.06 | InChI=1S/C13H17F3N2O2/c14-13(15,16)12-9-5-2-1-3-6-10(9)18(17-12)8-4-7-11(19)20/h1-8H2,(H,19,20) |
| InChIKey | InChI | 1.06 | MRDPUIPVAFRUGL-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | OC(=O)CCCn1nc(c2CCCCCc12)C(F)(F)F |
| SMILES | CACTVS | 3.385 | OC(=O)CCCn1nc(c2CCCCCc12)C(F)(F)F |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | C1CCc2c(n(nc2C(F)(F)F)CCCC(=O)O)CC1 |
| SMILES | OpenEye OEToolkits | 2.0.7 | C1CCc2c(n(nc2C(F)(F)F)CCCC(=O)O)CC1 |
