6-[3-[bis(fluoranyl)methyl]-5-butan-2-ylsulfanyl-4-cyano-pyrazol-1-yl]pyridine-3-sulfonic acid

Systemtic Name: 6-[3-[bis(fluoranyl)methyl]-5-butan-2-ylsulfanyl-4-cyano-pyrazol-1-yl]pyridine-3-sulfonic acid Openeye Name: 6-[4-cyano-3-(difluoromethyl)-5-sec-butylsulfanyl-pyrazol-1-yl]pyridine-3-sulfonic acid CAS Name: 6-[5-(butan-2-ylthio)-4-cyano-3-(difluoromethyl)-1-pyrazolyl]-3-pyridinesulfonic acid IUPAC Name: 6-[5-butan-2-ylsulfanyl-4-cyano-3-(difluoromethyl)pyrazol-1-yl]pyridine-3-sulfonic acid Traditional Name: 6-[4-cyano-3-(difluoromethyl)-5-(sec-butylthio)pyrazol-1-yl]pyridine-3-sulfonic acid Formula: C14H14F2N4O3S2 MolecularWeight: 388.412766

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Descriptors Computed from Structure

Canonical SMILES:

CCC(C)SC1=C(C(=NN1C2=NC=C(C=C2)S(=O)(=O)O)C(F)F)C#N

Isomeric SMILES

CCC(C)SC1=C(C(=NN1C2=NC=C(C=C2)S(=O)(=O)O)C(F)F)C#N

InChI

InChI=1S/C14H14F2N4O3S2/c1-3-8(2)24-14-10(6-17)12(13(15)16)19-20(14)11-5-4-9(7-18-11)25(21,22)23/h4-5,7-8,13H,3H2,1-2H3,(H,21,22,23)