4-[(3-chloranyl-4-methoxy-phenyl)methylamino]-1-ethyl-1-(pyridin-2-ylmethyl)pyrazolo[3,4-b]pyridin-1-ium-5-carboxylate

Systemtic Name: 4-[(3-chloranyl-4-methoxy-phenyl)methylamino]-1-ethyl-1-(pyridin-2-ylmethyl)pyrazolo[3,4-b]pyridin-1-ium-5-carboxylate Openeye Name: 4-[(3-chloro-4-methoxy-phenyl)methylamino]-1-ethyl-1-(2-pyridylmethyl)pyrazolo[3,4-b]pyridin-1-ium-5-carboxylate CAS Name: 4-[(3-chloro-4-methoxyphenyl)methylamino]-1-ethyl-1-(2-pyridinylmethyl)-5-pyrazolo[3,4-b]pyridin-1-iumcarboxylate IUPAC Name: 4-[(3-chloro-4-methoxyphenyl)methylamino]-1-ethyl-1-(pyridin-2-ylmethyl)pyrazolo[3,4-b]pyridin-1-ium-5-carboxylate Traditional Name: 4-[(3-chloro-4-methoxy-benzyl)amino]-1-ethyl-1-(2-pyridylmethyl)pyrazolo[3,4-b]pyridin-1-ium-5-carboxylate Formula: C23H22ClN5O3 MolecularWeight: 451.90548

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Descriptors Computed from Structure

Canonical SMILES:

CC[N+]1(C2=NC=C(C(=C2C=N1)NCC3=CC(=C(C=C3)OC)Cl)C(=O)[O-])CC4=CC=CC=N4

Isomeric SMILES

CC[N+]1(C2=NC=C(C(=C2C=N1)NCC3=CC(=C(C=C3)OC)Cl)C(=O)[O-])CC4=CC=CC=N4

InChI

InChI=1S/C23H22ClN5O3/c1-3-29(14-16-6-4-5-9-25-16)22-17(13-28-29)21(18(12-27-22)23(30)31)26-11-15-7-8-20(32-2)19(24)10-15/h4-10,12-13H,3,11,14H2,1-2H3,(H-,26,27,28,30,31)