JAD
Summary
| Name: | 2-chloro-4-[(3S,3aS,4S)-4-hydroxy-3-methoxy-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-b]pyrazol-2-yl]-3-methylbenzonitrile |
| Formula: | C15 H16 Cl N3 O2 |
| Formal charge: | 0 |
| Formula weight: | 305.759 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 2-chloro-4-[(3S,3aS,4S)-4-hydroxy-3-methoxy-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-b]pyrazol-2-yl]-3-methylbenzonitrile |
| OpenEye OEToolkits | 1.7.6 | 4-[(3S,3aS,4S)-3-methoxy-4-oxidanyl-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-b]pyrazol-2-yl]-2-chloranyl-3-methyl-benzenecarbonitrile |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | N#Cc3ccc(C2=NN1CCC(O)C1C2OC)c(c3Cl)C |
| InChI | InChI | 1.03 | InChI=1S/C15H16ClN3O2/c1-8-10(4-3-9(7-17)12(8)16)13-15(21-2)14-11(20)5-6-19(14)18-13/h3-4,11,14-15,20H,5-6H2,1-2H3/t11-,14-,15+/m0/s1 |
| InChIKey | InChI | 1.03 | RJZJEPYCJHLWQR-TUKIKUTGSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CO[C@H]1[C@@H]2[C@@H](O)CCN2N=C1c3ccc(C#N)c(Cl)c3C |
| SMILES | CACTVS | 3.385 | CO[CH]1[CH]2[CH](O)CCN2N=C1c3ccc(C#N)c(Cl)c3C |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | Cc1c(ccc(c1Cl)C#N)C2=NN3CC[C@@H]([C@H]3[C@@H]2OC)O |
| SMILES | OpenEye OEToolkits | 1.7.6 | Cc1c(ccc(c1Cl)C#N)C2=NN3CCC(C3C2OC)O |
