JAD

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


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Chemical Component Summary

Name2-chloro-4-[(3S,3aS,4S)-4-hydroxy-3-methoxy-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-b]pyrazol-2-yl]-3-methylbenzonitrile
Identifiers4-[(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
FormulaC15 H16 Cl N3 O2
Molecular Weight305.759
TypeNON-POLYMER
Isomeric SMILESCc1c(ccc(c1Cl)C#N)C2=NN3CC[C@@H]([C@H]3[C@@H]2OC)O
InChIInChI=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
InChIKeyRJZJEPYCJHLWQR-TUKIKUTGSA-N

Chemical Details

Formal Charge0
Atom Count37
Chiral Atom Count3
Bond Count39
Aromatic Bond Count6

Related Resource References

Resource NameReference
Pharos CHEMBL3326454
PubChem 71239417
ChEMBL CHEMBL3326454