4-[[4-[2-[2,3-bis(oxidanyl)propoxy]phenoxy]phenyl]amino]-3-cyano-5-methyl-pyrrolo[1,2-b]pyridazine-6-carboxylic acid

Systemtic Name: 4-[[4-[2-[2,3-bis(oxidanyl)propoxy]phenoxy]phenyl]amino]-3-cyano-5-methyl-pyrrolo[1,2-b]pyridazine-6-carboxylic acid Openeye Name: 3-cyano-4-[4-[2-(2,3-dihydroxypropoxy)phenoxy]anilino]-5-methyl-pyrrolo[1,2-b]pyridazine-6-carboxylic acid CAS Name: 3-cyano-4-[4-[2-(2,3-dihydroxypropoxy)phenoxy]anilino]-5-methyl-6-pyrrolo[1,2-b]pyridazinecarboxylic acid IUPAC Name: 3-cyano-4-[4-[2-(2,3-dihydroxypropoxy)phenoxy]anilino]-5-methylpyrrolo[1,2-b]pyridazine-6-carboxylic acid Traditional Name: 3-cyano-4-[4-(2-glyceryloxyphenoxy)anilino]-5-methyl-pyrrolo[1,2-b]pyridazine-6-carboxylic acid Formula: C25H22N4O6 MolecularWeight: 474.46538

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C2C(=C(C=NN2C=C1C(=O)O)C#N)NC3=CC=C(C=C3)OC4=CC=CC=C4OCC(CO)O

Isomeric SMILES

CC1=C2C(=C(C=NN2C=C1C(=O)O)C#N)NC3=CC=C(C=C3)OC4=CC=CC=C4OCC(CO)O

InChI

InChI=1S/C25H22N4O6/c1-15-20(25(32)33)12-29-24(15)23(16(10-26)11-27-29)28-17-6-8-19(9-7-17)35-22-5-3-2-4-21(22)34-14-18(31)13-30/h2-9,11-12,18,28,30-31H,13-14H2,1H3,(H,32,33)