1-butyl-3-[(6-chloranyl-1,3-benzodioxol-5-yl)methyl]-5-methylsulfanyl-pyrazole-4-carboxylic acid

Systemtic Name: 1-butyl-3-[(6-chloranyl-1,3-benzodioxol-5-yl)methyl]-5-methylsulfanyl-pyrazole-4-carboxylic acid Openeye Name: 1-butyl-3-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-5-methylsulfanyl-pyrazole-4-carboxylic acid CAS Name: 1-butyl-3-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-5-(methylthio)-4-pyrazolecarboxylic acid IUPAC Name: 1-butyl-3-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-5-methylsulfanylpyrazole-4-carboxylic acid Traditional Name: 1-butyl-3-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-5-(methylthio)pyrazole-4-carboxylic acid Formula: C17H19ClN2O4S MolecularWeight: 382.86176

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C17H19ClN2O4S/c1-3-4-5-20-16(25-2)15(17(21)22)12(19-20)6-10-7-13-14(8-11(10)18)24-9-23-13/h7-8H,3-6,9H2,1-2H3,(H,21,22)