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

Systemtic Name: 1-butyl-3-[(6-chloranyl-1,3-benzodioxol-5-yl)methyl]-5-methylsulfanyl-pyrazole-4-carboxylate Openeye Name: 1-butyl-3-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-5-methylsulfanyl-pyrazole-4-carboxylate CAS Name: 1-butyl-3-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-5-(methylthio)-4-pyrazolecarboxylate IUPAC Name: 1-butyl-3-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-5-methylsulfanylpyrazole-4-carboxylate Traditional Name: 1-butyl-3-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-5-(methylthio)pyrazole-4-carboxylate Formula: C17H18ClN2O4S- MolecularWeight: 381.85382

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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)/p-1