DIPOTASSIUM 6-[(5-CHLORO-2,6-DIFLUORO-4-PYRIMIDINYL)AMINO]-4-[[1-(3-CHLORO-4-SULPHONATOPHENYL)-4,5-DIHYDRO-3-METHYL-5-OXO-1H-PYRAZOL-4-YL]AZO]TOLUENE-3-SULPHONATE

/static/temp/default.svg Search structure
Keyword(s): Human Metabolites
Molecule Category Salt-form

Structure

InChI Key HBLOCACVACHTGZ-UHFFFAOYSA-L
Smiles [K+].[K+].O=C1N(N=C(C)C1N=NC=2C=C(NC=3N=C(F)N=C(F)C3Cl)C(=CC2S(=O)(=O)[O-])C)C4=CC=C(C(Cl)=C4)S(=O)(=O)[O-]
InChI
InChI=1/C21H15Cl2F2N7O7S2.2K/c1-8-5-15(41(37,38)39)13(7-12(8)26-19-16(23)18(24)27-21(25)28-19)29-30-17-9(2)31-32(20(17)33)10-3-4-14(11(22)6-10)40(34,35)36;;/h3-7,17H,1-2H3,(H,26,27,28)(H,34,35,36)(H,37,38,39);;/q;2*+1/p-2

Physicochemical Descriptors

Property Name Value
Molecular Formula C21H15Cl2F2N7O7S2
Molecular Weight 724.89
AlogP -2.77
Hydrogen Bond Acceptor 12.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 6.0
Polar Surface Area 212.83
Heavy Atoms 43.0

Cross References

Resources Reference
CAS NUMBER 79135-94-7
NORMAN SUSDAT
PubChem 11970660
CONTENTS