ethyl 5-azanyl-1-(1-tert-butyl-6-oxidanylidene-pyridazin-4-yl)-3-(phenylmethylsulfanyl)pyrazole-4-carboxylate

Systemtic Name: ethyl 5-azanyl-1-(1-tert-butyl-6-oxidanylidene-pyridazin-4-yl)-3-(phenylmethylsulfanyl)pyrazole-4-carboxylate Openeye Name: ethyl 5-amino-3-benzylsulfanyl-1-(1-tert-butyl-6-oxo-pyridazin-4-yl)pyrazole-4-carboxylate CAS Name: 5-amino-1-(1-tert-butyl-6-oxo-4-pyridazinyl)-3-(phenylmethylthio)-4-pyrazolecarboxylic acid ethyl ester IUPAC Name: ethyl 5-amino-3-benzylsulfanyl-1-(1-tert-butyl-6-oxopyridazin-4-yl)pyrazole-4-carboxylate Traditional Name: 5-amino-3-(benzylthio)-1-(1-tert-butyl-6-keto-pyridazin-4-yl)pyrazole-4-carboxylic acid ethyl ester Formula: C21H25N5O3S MolecularWeight: 427.5199

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1=C(N(N=C1SCC2=CC=CC=C2)C3=CC(=O)N(N=C3)C(C)(C)C)N

Isomeric SMILES

CCOC(=O)C1=C(N(N=C1SCC2=CC=CC=C2)C3=CC(=O)N(N=C3)C(C)(C)C)N

InChI

InChI=1S/C21H25N5O3S/c1-5-29-20(28)17-18(22)25(15-11-16(27)26(23-12-15)21(2,3)4)24-19(17)30-13-14-9-7-6-8-10-14/h6-12H,5,13,22H2,1-4H3