Menu

(4Z)-4-[(E)-3-[5-carboxylato-3-oxo-2-(4-sulfonatophenyl)-1H-pyrazol-4-yl]prop-2-enylidene]-5-oxo-1-(4-sulfonatophenyl)pyrazole-3-carboxylate

Formula:C23H12N4O12S2 Mutagenic:none Tumorigenic:none Reproductive Effective:none (4Z)-4-[(E)-3-[5-carboxylato-3-oxo-2-(4-sulfonatophenyl)-1H-pyrazol-4-yl]prop-2-enylidene]-5-oxo-1-(4-sulfonatophenyl)pyrazole-3-carboxylate is not a drug-like molecule.
MolName(4Z)-4-[(E)-3-[5-carboxylato-3-oxo-2-(4-sulfonatophenyl)-1H-pyrazol-4-yl]prop-2-enylidene]-5-oxo-1-(4-sulfonatophenyl)pyrazole-3-carboxylate
MolecularFormulaC23H12N4O12S2
Smiles[O-]C(C(/C(/C1=O)=C/C=C/C(C2=O)=C(C([O-])=O)NN2c(cc2)ccc2S([O-])(=O)=O)=NN1c(cc1)ccc1S([O-])(=O)=O)=O
InChIInChI=1S/C23H16N4O12S2/c28-20-16(18(22(30)31)24-26(20)12-4-8-14(9-5-12)40(34,35)36)2-1-3-17-19(23(32)33)25-27(21(17)29)13-6-10-15(11-7-13)41(37,38)39/h1-11,24H,(H,30,31)(H,32,33)(H,34,35,36)(H,37,38,39)/p-4
InChIKSFWSBBFIPHWMPI-UHFFFAOYSA-J
TotalMolweight600.496
Molweight600.496
MonoisotopicMass599.989316
CLogP-10.527
CLogS0.183
H Acceptors16
H Donors1
TotalSurfaceArea393.46
Relative PSA0.49944
PolarSurfaceArea276.43
Druglikeness-6.6646
Mutagenicnone
Tumorigenicnone
Reproductive Effectivenone
Irritantnone
Nasty Functionstwice activated DB
Shape Index0.5122
Fragments1
Non HAtoms41
NonCHAtoms18
Electronegative Atoms18
Rotatable Bond8
Rings Closures4
Small Rings4
Aromatic Rings2
Aromatic Atoms12
Sp3Atoms6
Symmetricatoms6
AcidicOxygens4
StereoCon

Request More Details | (4Z)-4-[(E)-3-[5-carboxylato-3-oxo-2-(4-sulfonatophenyl)-1H-pyrazol-4-yl]prop-2-enylidene]-5-oxo-1-(4-sulfonatophenyl)pyrazole-3-carboxylate


SKU Product Name Product Unit Qty Supplier Email
User Name
User Email
Additional Comments