(E)-but-2-enedioic acid; ethyl 4-phenyl-6-propyl-2,4-dihydro-1H-pyrazolo[3,4-b]pyridine-5-carboxylate

Systemtic Name: (E)-but-2-enedioic acid; ethyl 4-phenyl-6-propyl-2,4-dihydro-1H-pyrazolo[3,4-b]pyridine-5-carboxylate Openeye Name: ethyl 4-phenyl-6-propyl-2,4-dihydro-1H-pyrazolo[3,4-b]pyridine-5-carboxylate; fumaric acid CAS Name: (E)-2-butenedioic acid; 4-phenyl-6-propyl-2,4-dihydro-1H-pyrazolo[3,4-b]pyridine-5-carboxylic acid ethyl ester IUPAC Name: (E)-but-2-enedioic acid; ethyl 4-phenyl-6-propyl-2,4-dihydro-1H-pyrazolo[3,4-b]pyridine-5-carboxylate Traditional Name: fumaric acid; 4-phenyl-6-propyl-2,4-dihydro-1H-pyrazolo[3,4-b]pyridine-5-carboxylic acid ethyl ester Formula: C22H25N3O6 MolecularWeight: 427.4504

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCCC1=C(C(C2=CNNC2=N1)C3=CC=CC=C3)C(=O)OCC.C(=CC(=O)O)C(=O)O

Isomeric SMILES

CCCC1=C(C(C2=CNNC2=N1)C3=CC=CC=C3)C(=O)OCC.C(=C/C(=O)O)\C(=O)O

InChI

InChI=1S/C18H21N3O2.C4H4O4/c1-3-8-14-16(18(22)23-4-2)15(12-9-6-5-7-10-12)13-11-19-21-17(13)20-14;5-3(6)1-2-4(7)8/h5-7,9-11,15H,3-4,8H2,1-2H3,(H2,19,20,21);1-2H,(H,5,6)(H,7,8)/b;2-1+