1-butyl-5-[(6-chloranyl-1,3-benzodioxol-5-yl)methyl]-3-(6-oxidanyl-6-oxidanylidene-hexyl)sulfanyl-pyrazole-4-carboxylic acid

Systemtic Name: 1-butyl-5-[(6-chloranyl-1,3-benzodioxol-5-yl)methyl]-3-(6-oxidanyl-6-oxidanylidene-hexyl)sulfanyl-pyrazole-4-carboxylic acid Openeye Name: 1-butyl-5-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-3-(6-hydroxy-6-oxo-hexyl)sulfanyl-pyrazole-4-carboxylic acid CAS Name: 1-butyl-5-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-3-[(6-hydroxy-6-oxohexyl)thio]-4-pyrazolecarboxylic acid IUPAC Name: 1-butyl-5-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-3-(6-hydroxy-6-oxohexyl)sulfanylpyrazole-4-carboxylic acid Traditional Name: 1-butyl-5-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-3-[(6-hydroxy-6-keto-hexyl)thio]pyrazole-4-carboxylic acid Formula: C22H27ClN2O6S MolecularWeight: 482.97758

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Descriptors Computed from Structure

Canonical SMILES:

CCCCN1C(=C(C(=N1)SCCCCCC(=O)O)C(=O)O)CC2=CC3=C(C=C2Cl)OCO3

Isomeric SMILES

CCCCN1C(=C(C(=N1)SCCCCCC(=O)O)C(=O)O)CC2=CC3=C(C=C2Cl)OCO3

InChI

InChI=1S/C22H27ClN2O6S/c1-2-3-8-25-16(10-14-11-17-18(12-15(14)23)31-13-30-17)20(22(28)29)21(24-25)32-9-6-4-5-7-19(26)27/h11-12H,2-10,13H2,1H3,(H,26,27)(H,28,29)