AMMONIUM HYDROGEN 4-[3-[4-(DIMETHYLAMINO)PHENYL]ALLYLIDENE]-4,5-DIHYDRO-5-OXO-1-(4-SULPHONATOPHENYL)-1H-PYRAZOLE-3-CARBOXYLATE

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Keyword(s): Human Metabolites
Molecule Category Salt-form

Structure

InChI Key JCWQVDRTYMFYBR-ONCSWLTESA-N
Smiles [NH4+].CN(C)c1ccc(C=CC=C2/C(=O)N(N=C2C(O)=O)c3ccc(cc3)[S]([O-])(=O)=O)cc1
InChI
InChI=1S/C21H19N3O6S/c1-23(2)15-8-6-14(7-9-15)4-3-5-18-19(21(26)27)22-24(20(18)25)16-10-12-17(13-11-16)31(28,29)30/h3-13H,1-2H3,(H,26,27)(H,28,29,30)/b4-3+,18-5-

Physicochemical Descriptors

Property Name Value
Molecular Formula C21H19N3O6S1
Molecular Weight 441.1
AlogP 2.43
Hydrogen Bond Acceptor 6.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 6.0
Polar Surface Area 127.58
Heavy Atoms 31.0

Cross References

Resources Reference
CAS NUMBER 94266-11-2
NORMAN SUSDAT
CONTENTS