2-[(3-methyl-5-oxidanylidene-1-phenyl-4H-pyrazol-4-yl)diazenyl]-4-(pentanoylamino)benzenesulfonic acid

Systemtic Name: 2-[(3-methyl-5-oxidanylidene-1-phenyl-4H-pyrazol-4-yl)diazenyl]-4-(pentanoylamino)benzenesulfonic acid Openeye Name: 2-[(3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl)azo]-4-(pentanoylamino)benzenesulfonic acid CAS Name: 2-[(3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl)azo]-4-(1-oxopentylamino)benzenesulfonic acid IUPAC Name: 2-[(3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl)diazenyl]-4-(pentanoylamino)benzenesulfonic acid Traditional Name: 2-[(5-keto-3-methyl-1-phenyl-2-pyrazolin-4-yl)azo]-4-(valerylamino)besylic acid Formula: C21H23N5O5S MolecularWeight: 457.50282

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Descriptors Computed from Structure

Canonical SMILES:

CCCCC(=O)NC1=CC(=C(C=C1)S(=O)(=O)O)N=NC2C(=NN(C2=O)C3=CC=CC=C3)C

Isomeric SMILES

CCCCC(=O)NC1=CC(=C(C=C1)S(=O)(=O)O)N=NC2C(=NN(C2=O)C3=CC=CC=C3)C

InChI

InChI=1S/C21H23N5O5S/c1-3-4-10-19(27)22-15-11-12-18(32(29,30)31)17(13-15)23-24-20-14(2)25-26(21(20)28)16-8-6-5-7-9-16/h5-9,11-13,20H,3-4,10H2,1-2H3,(H,22,27)(H,29,30,31)