3-ETHYL 4,5-DIHYDRO-5-OXO-1-(4-SULPHOPHENYL)-4-[3-(TETRAHYDRO-1,3-DIMETHYL-2,4,6-TRIOXO-5(2H)-PYRIMIDINYLIDENE)PROP-1-ENYL]-1H-PYRAZOLE-3-CARBOXYLATE

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Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID20887451

Structure

InChI Key LPWLXKNBOCPXEE-UHFFFAOYSA-N
Smiles O=C(OCC)C1=NN(C(=O)C1C=CC=C2C(=O)N(C(=O)N(C2=O)C)C)C3=CC=C(C=C3)S(=O)(=O)O
InChI
InChI=1/C21H20N4O9S/c1-4-34-20(29)16-14(6-5-7-15-17(26)23(2)21(30)24(3)18(15)27)19(28)25(22-16)12-8-10-13(11-9-12)35(31,32)33/h5-11,14H,4H2,1-3H3,(H,31,32,33)

Physicochemical Descriptors

Property Name Value
Molecular Formula C21H20N4O9S
Molecular Weight 504.1
AlogP 0.35
Hydrogen Bond Acceptor 9.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 6.0
Polar Surface Area 171.03
Heavy Atoms 35.0

Cross References

Resources Reference
CAS NUMBER 68541-06-0
NORMAN SUSDAT
PubChem 110523
CONTENTS