7-(5-CHLORO-2-HYDROXY-3-IODOPHENYL)-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 SCOYRPVAVNZADG-UHFFFAOYSA-N
Smiles Cc1nn(c2OC3=C(C(c4cn(nc4c5ccc(Cl)cc5)c6ccccc6)c12)C(=O)NC(C)(N3)c7cc(Cl)cc(I)c7O)c8ccccc8
InChI
InChI=1S/C37H27Cl2IN6O3/c1-20-29-30(26-19-45(24-9-5-3-6-10-24)44-32(26)21-13-15-22(38)16-14-21)31-34(48)41-37(2,27-17-23(39)18-28(40)33(27)47)42-35(31)49-36(29)46(43-20)25-11-7-4-8-12-25/h3-19,30,42,47H,1-2H3,(H,41,48)

Physicochemical Descriptors

Property Name Value
Molecular Formula C37H27Cl2IN6O3
Molecular Weight 801.46
AlogP 8.64
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 49.0

Cross References

Resources Reference
ChEMBL CHEMBL2296078
PubChem 76334797
CONTENTS