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(4E)-4-[(2E,4E)-5-[5-carboxy-3-oxo-2-(4-sulfophenyl)-1H-pyrazol-4-yl]penta-2,4-dienylidene]-5-oxo-1-(4-sulfophenyl)pyrazole-3-carboxylic acid

Formula:C25H18N4O12S2 Mutagenic:high Tumorigenic:none Reproductive Effective:low (4E)-4-[(2E,4E)-5-[5-carboxy-3-oxo-2-(4-sulfophenyl)-1H-pyrazol-4-yl]penta-2,4-dienylidene]-5-oxo-1-(4-sulfophenyl)pyrazole-3-carboxylic acid is not a drug-like molecule.
MolName(4E)-4-[(2E,4E)-5-[5-carboxy-3-oxo-2-(4-sulfophenyl)-1H-pyrazol-4-yl]penta-2,4-dienylidene]-5-oxo-1-(4-sulfophenyl)pyrazole-3-carboxylic acid
MolecularFormulaC25H18N4O12S2
SmilesOC(C(/C(/C1=O)=C\C=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/C25H18N4O12S2/c30-22-18(20(24(32)33)26-28(22)14-6-10-16(11-7-14)42(36,37)38)4-2-1-3-5-19-21(25(34)35)27-29(23(19)31)15-8-12-17(13-9-15)43(39,40)41/h1-13,26H,(H,32,33)(H,34,35)(H,36,37,38)(H,39,40,41)
InChIKQKWLWTCFYLNAHC-UHFFFAOYSA-N
TotalMolweight630.566
Molweight630.566
MonoisotopicMass630.036266
CLogP-3.2234
CLogS-0.129
H Acceptors16
H Donors5
TotalSurfaceArea415.24
Relative PSA0.46188
PolarSurfaceArea265.11
Druglikeness5.1689
Mutagenichigh
Tumorigenicnone
Reproductive Effectivelow
Irritanthigh
Nasty Functionstwice activated DB
Shape Index0.53488
Fragments1
Non HAtoms43
NonCHAtoms18
Electronegative Atoms18
Rotatable Bond9
Rings Closures4
Small Rings4
Aromatic Rings2
Aromatic Atoms12
Sp3Atoms6
Symmetricatoms6
AcidicOxygens4
StereoCon

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