3-[3-(3-iodanylphenyl)-4,5,6,7-tetrahydro-2H-pyrazolo[3,4-b]azepin-1-yl]benzoic acid

Systemtic Name: 3-[3-(3-iodanylphenyl)-4,5,6,7-tetrahydro-2H-pyrazolo[3,4-b]azepin-1-yl]benzoic acid Openeye Name: 3-[3-(3-iodophenyl)-4,5,6,7-tetrahydro-2H-pyrazolo[3,4-b]azepin-1-yl]benzoic acid CAS Name: 3-[3-(3-iodophenyl)-4,5,6,7-tetrahydro-2H-pyrazolo[3,4-b]azepin-1-yl]benzoic acid IUPAC Name: 3-[3-(3-iodophenyl)-4,5,6,7-tetrahydro-2H-pyrazolo[3,4-b]azepin-1-yl]benzoic acid Traditional Name: 3-[3-(3-iodophenyl)-4,5,6,7-tetrahydro-2H-pyrazol[3,4-b]azepin-1-yl]benzoic acid Formula: C20H18IN3O2 MolecularWeight: 459.28029

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Descriptors Computed from Structure

Canonical SMILES:

C1CCN=C2C(=C(NN2C3=CC=CC(=C3)C(=O)O)C4=CC(=CC=C4)I)C1

Isomeric SMILES

C1CCN=C2C(=C(NN2C3=CC=CC(=C3)C(=O)O)C4=CC(=CC=C4)I)C1

InChI

InChI=1S/C20H18IN3O2/c21-15-7-3-5-13(11-15)18-17-9-1-2-10-22-19(17)24(23-18)16-8-4-6-14(12-16)20(25)26/h3-8,11-12,23H,1-2,9-10H2,(H,25,26)