5-azanyl-1-(4-bromanyl-2,6-dimethyl-phenyl)-3-methylsulfanyl-pyrazole-4-carboxylic acid

Systemtic Name: 5-azanyl-1-(4-bromanyl-2,6-dimethyl-phenyl)-3-methylsulfanyl-pyrazole-4-carboxylic acid Openeye Name: 5-amino-1-(4-bromo-2,6-dimethyl-phenyl)-3-methylsulfanyl-pyrazole-4-carboxylic acid CAS Name: 5-amino-1-(4-bromo-2,6-dimethylphenyl)-3-(methylthio)-4-pyrazolecarboxylic acid IUPAC Name: 5-amino-1-(4-bromo-2,6-dimethylphenyl)-3-methylsulfanylpyrazole-4-carboxylic acid Traditional Name: 5-amino-1-(4-bromo-2,6-dimethyl-phenyl)-3-(methylthio)pyrazole-4-carboxylic acid Formula: C13H14BrN3O2S MolecularWeight: 356.23816

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=CC(=C1N2C(=C(C(=N2)SC)C(=O)O)N)C)Br

Isomeric SMILES

CC1=CC(=CC(=C1N2C(=C(C(=N2)SC)C(=O)O)N)C)Br

InChI

InChI=1S/C13H14BrN3O2S/c1-6-4-8(14)5-7(2)10(6)17-11(15)9(13(18)19)12(16-17)20-3/h4-5H,15H2,1-3H3,(H,18,19)