7-(5-CHLORO-2-HYDROXYPHENYL)-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 XHBXQCPNROVKPY-UHFFFAOYSA-N
Smiles Cc1nn(c2OC3=C(C(c4cn(nc4c5ccc(Cl)cc5)c6ccccc6)c12)C(=O)NC(C)(N3)c7cc(Cl)ccc7O)c8ccccc8
InChI
InChI=1S/C37H28Cl2N6O3/c1-21-30-31(27-20-44(25-9-5-3-6-10-25)43-33(27)22-13-15-23(38)16-14-22)32-34(47)40-37(2,28-19-24(39)17-18-29(28)46)41-35(32)48-36(30)45(42-21)26-11-7-4-8-12-26/h3-20,31,41,46H,1-2H3,(H,40,47)

Physicochemical Descriptors

Property Name Value
Molecular Formula C37H28Cl2N6O3
Molecular Weight 675.56
AlogP 8.06
Hydrogen Bond Acceptor 6.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 5.0
Polar Surface Area 106.23
Molecular species NEUTRAL
Aromatic Rings 6.0
Heavy Atoms 48.0

Cross References

Resources Reference
ChEMBL CHEMBL2296085
PubChem 76313110
CONTENTS