7-(3-CHLORO-2,4-DIHYDROXYPHENYL)-4-(3-(4-CHLOROPHENYL)-1-PHENYL-1H-PYRAZOL-4YL)-3,7-DIMETHYL-1-PHENYL-4,6,7,8-TETRAHYDROPYRAZOLO [4',3':5,6]PYRANO[2,3-D]PYRIMIDIN-5(1H)-ONE

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Molecule Category Free-form
Source Gaulton A, Kale N, van Westen GJ, Bellis LJ, Bento AP, Davies M, Hersey A, Papadatos G, Forster M, Wege P, Overington JP. A large-scale crop protection bioassay data set. Sci Data. 2015 Jul 7;2:150032. Read more ...

Structure

InChI Key HBJGTQYHMVWZCN-UHFFFAOYSA-N
Smiles Cc1nn(c2OC3=C(C(c4cn(nc4c5ccc(Cl)cc5)c6ccccc6)c12)C(=O)NC(C)(N3)c7ccc(O)c(Cl)c7O)c8ccccc8
InChI
InChI=1S/C37H28Cl2N6O4/c1-20-28-29(25-19-44(23-9-5-3-6-10-23)43-32(25)21-13-15-22(38)16-14-21)30-34(48)40-37(2,26-17-18-27(46)31(39)33(26)47)41-35(30)49-36(28)45(42-20)24-11-7-4-8-12-24/h3-19,29,41,46-47H,1-2H3,(H,40,48)

Physicochemical Descriptors

Property Name Value
Molecular Formula C37H28Cl2N6O4
Molecular Weight 691.56
AlogP 7.82
Hydrogen Bond Acceptor 7.0
Hydrogen Bond Donor 4.0
Number of Rotational Bond 5.0
Polar Surface Area 126.46
Molecular species NEUTRAL
Aromatic Rings 6.0
Heavy Atoms 49.0

Cross References

Resources Reference
ChEMBL CHEMBL2296077
PubChem 76316636
CONTENTS