1-[6-acetamido-5-[[4-cyano-5-methyl-2-(4-sulfophenyl)pyrazol-3-yl]diazenyl]pyrazin-2-yl]piperidine-3-carboxylic acid

Systemtic Name: 1-[6-acetamido-5-[[4-cyano-5-methyl-2-(4-sulfophenyl)pyrazol-3-yl]diazenyl]pyrazin-2-yl]piperidine-3-carboxylic acid Openeye Name: 1-[6-acetamido-5-[4-cyano-5-methyl-2-(4-sulfophenyl)pyrazol-3-yl]azo-pyrazin-2-yl]piperidine-3-carboxylic acid CAS Name: 1-[6-acetamido-5-[[4-cyano-5-methyl-2-(4-sulfophenyl)-3-pyrazolyl]azo]-2-pyrazinyl]-3-piperidinecarboxylic acid IUPAC Name: 1-[6-acetamido-5-[[4-cyano-5-methyl-2-(4-sulfophenyl)pyrazol-3-yl]diazenyl]pyrazin-2-yl]piperidine-3-carboxylic acid Traditional Name: 1-[6-acetamido-5-[4-cyano-5-methyl-2-(4-sulfophenyl)pyrazol-3-yl]azo-pyrazin-2-yl]nipecotic acid Formula: C23H23N9O6S MolecularWeight: 553.55042

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Descriptors Computed from Structure

Canonical SMILES:

CC1=NN(C(=C1C#N)N=NC2=NC=C(N=C2NC(=O)C)N3CCCC(C3)C(=O)O)C4=CC=C(C=C4)S(=O)(=O)O

Isomeric SMILES

CC1=NN(C(=C1C#N)N=NC2=NC=C(N=C2NC(=O)C)N3CCCC(C3)C(=O)O)C4=CC=C(C=C4)S(=O)(=O)O

InChI

InChI=1S/C23H23N9O6S/c1-13-18(10-24)22(32(30-13)16-5-7-17(8-6-16)39(36,37)38)29-28-20-21(26-14(2)33)27-19(11-25-20)31-9-3-4-15(12-31)23(34)35/h5-8,11,15H,3-4,9,12H2,1-2H3,(H,34,35)(H,26,27,33)(H,36,37,38)