4-[5-chloranyl-4-[4-(2,5-dimethylphenyl)piperazin-1-yl]-6-oxidanylidene-pyridazin-1-yl]benzoic acid

Systemtic Name: 4-[5-chloranyl-4-[4-(2,5-dimethylphenyl)piperazin-1-yl]-6-oxidanylidene-pyridazin-1-yl]benzoic acid Openeye Name: 4-[5-chloro-4-[4-(2,5-dimethylphenyl)piperazin-1-yl]-6-oxo-pyridazin-1-yl]benzoic acid CAS Name: 4-[5-chloro-4-[4-(2,5-dimethylphenyl)-1-piperazinyl]-6-oxo-1-pyridazinyl]benzoic acid IUPAC Name: 4-[5-chloro-4-[4-(2,5-dimethylphenyl)piperazin-1-yl]-6-oxopyridazin-1-yl]benzoic acid Traditional Name: 4-[5-chloro-4-[4-(2,5-dimethylphenyl)piperazino]-6-keto-pyridazin-1-yl]benzoic acid Formula: C23H23ClN4O3 MolecularWeight: 438.90672

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=C(C=C1)C)N2CCN(CC2)C3=C(C(=O)N(N=C3)C4=CC=C(C=C4)C(=O)O)Cl

Isomeric SMILES

CC1=CC(=C(C=C1)C)N2CCN(CC2)C3=C(C(=O)N(N=C3)C4=CC=C(C=C4)C(=O)O)Cl

InChI

InChI=1S/C23H23ClN4O3/c1-15-3-4-16(2)19(13-15)26-9-11-27(12-10-26)20-14-25-28(22(29)21(20)24)18-7-5-17(6-8-18)23(30)31/h3-8,13-14H,9-12H2,1-2H3,(H,30,31)