sodium [(1,5-dimethyl-3-oxidanylidene-2-phenyl-pyrazol-4-yl)-methyl-amino]methanesulfonate hydrate

Systemtic Name: sodium [(1,5-dimethyl-3-oxidanylidene-2-phenyl-pyrazol-4-yl)-methyl-amino]methanesulfonate hydrate Openeye Name: sodium [(1,5-dimethyl-3-oxo-2-phenyl-pyrazol-4-yl)-methyl-amino]methanesulfonate hydrate CAS Name: sodium [(1,5-dimethyl-3-oxo-2-phenyl-4-pyrazolyl)-methylamino]methanesulfonate hydrate IUPAC Name: sodium [(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-methylamino]methanesulfonate hydrate Traditional Name: sodium [(3-keto-1,5-dimethyl-2-phenyl-3-pyrazolin-4-yl)-methyl-amino]methanesulfonate hydrate Formula: C13H18N3NaO5S MolecularWeight: 351.35389

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C(=O)N(N1C)C2=CC=CC=C2)N(C)CS(=O)(=O)[O-].O.[Na+]

Isomeric SMILES

CC1=C(C(=O)N(N1C)C2=CC=CC=C2)N(C)CS(=O)(=O)[O-].O.[Na+]

InChI

InChI=1S/C13H17N3O4S.Na.H2O/c1-10-12(14(2)9-21(18,19)20)13(17)16(15(10)3)11-7-5-4-6-8-11;;/h4-8H,9H2,1-3H3,(H,18,19,20);;1H2/q;+1;/p-1