4-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)iminomethyl]-3-hydroxy-7-methoxy-2H-isoquinolin-1-one

Formula:C22H20N4O4 Mutagenic:high Tumorigenic:none Reproductive Effective:none 4-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)iminomethyl]-3-hydroxy-7-methoxy-2H-isoquinolin-1-one is a drug-like molecule.

MolName	4-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)iminomethyl]-3-hydroxy-7-methoxy-2H-isoquinolin-1-one
MolecularFormula	C22H20N4O4
Smiles	CC(N(C)N(C1=O)c2ccccc2)=C1/N=C/C(c(ccc(OC)c1)c1C(N1)=O)=C1O
InChI	InChI=1S/C22H20N4O4/c1-13-19(22(29)26(25(13)2)14-7-5-4-6-8-14)23-12-18-16-10-9-15(30-3)11-17(16)20(27)24-21(18)28/h4-12H,1-3H3,(H2,24,27,28)
InChIK	MEVPMLRJANQXEG-UHFFFAOYSA-N
TotalMolweight	404.425
Molweight	404.425
MonoisotopicMass	404.148456
CLogP	0.7635
CLogS	-4.302
H Acceptors	8
H Donors	2
TotalSurfaceArea	297.31
Relative PSA	0.26656
PolarSurfaceArea	94.47
Druglikeness	5.1259
Mutagenic	high
Tumorigenic	none
Reproductive Effective	none
Irritant	none
Nasty Functions	polar activated DB; imine/hydrazone of aldehyde
Shape Index	0.53333
Fragments	1
Non HAtoms	30
NonCHAtoms	8
Electronegative Atoms	8
Rotatable Bond	4
Rings Closures	4
Small Rings	4
Aromatic Rings	2
Aromatic Atoms	12
Sp3Atoms	5
Symmetricatoms	2
Amides	1
BasicNitrogens	1
StereoCon

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