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

Systemtic Name: 3-[3-(4-methylphenyl)-4,5,6,7-tetrahydro-2H-pyrazolo[3,4-b]azepin-1-yl]benzoic acid Openeye Name: 3-[3-(p-tolyl)-4,5,6,7-tetrahydro-2H-pyrazolo[3,4-b]azepin-1-yl]benzoic acid CAS Name: 3-[3-(4-methylphenyl)-4,5,6,7-tetrahydro-2H-pyrazolo[3,4-b]azepin-1-yl]benzoic acid IUPAC Name: 3-[3-(4-methylphenyl)-4,5,6,7-tetrahydro-2H-pyrazolo[3,4-b]azepin-1-yl]benzoic acid Traditional Name: 3-[3-(p-tolyl)-4,5,6,7-tetrahydro-2H-pyrazol[3,4-b]azepin-1-yl]benzoic acid Formula: C21H21N3O2 MolecularWeight: 347.41034

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)C2=C3CCCCN=C3N(N2)C4=CC=CC(=C4)C(=O)O

Isomeric SMILES

CC1=CC=C(C=C1)C2=C3CCCCN=C3N(N2)C4=CC=CC(=C4)C(=O)O

InChI

InChI=1S/C21H21N3O2/c1-14-8-10-15(11-9-14)19-18-7-2-3-12-22-20(18)24(23-19)17-6-4-5-16(13-17)21(25)26/h4-6,8-11,13,23H,2-3,7,12H2,1H3,(H,25,26)