TRIPOTASSIUM P-[4,5-DIHYDRO-3-METHYL-4-[5-[3-METHYL-5-OXIDO-1-(4-SULPHONATOPHENYL)-1H-PYRAZOL-4-YL]PENTA-2,4-DIENYLIDENE]-5-OXO-1H-PYRAZOL-1-YL]BENZENESULPHONATE

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

Structure

InChI Key DJFUBWSUSQRGPS-COZHKOKDSA-N
Smiles [K+].[K+].[K+].Cc1nn(c([O-])c1C=C/C=C/C=C/2C(=NN(c3ccc(cc3)[S]([O-])(=O)=O)C2=O)C)c4ccc(cc4)[S]([O-])(=O)=O
InChI
InChI=1S/C25H22N4O8S2/c1-16-22(24(30)28(26-16)18-8-12-20(13-9-18)38(32,33)34)6-4-3-5-7-23-17(2)27-29(25(23)31)19-10-14-21(15-11-19)39(35,36)37/h3-15,30H,1-2H3,(H,32,33,34)(H,35,36,37)/b5-3+,6-4?,23-7+

Physicochemical Descriptors

Property Name Value
Molecular Formula C25H22N4O8S2
Molecular Weight 570.09
AlogP 3.3
Hydrogen Bond Acceptor 9.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 7.0
Polar Surface Area 179.46
Heavy Atoms 39.0

Cross References

Resources Reference
CAS NUMBER 63811-37-0
NORMAN SUSDAT
CONTENTS