7-(5-CHLORO-2-HYDRO-3-IODOPHENYL)-4-(3-(4-METHOXYPHENYL)-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 CBVVHKLQTKLHEO-UHFFFAOYSA-N
Smiles COc1ccc(cc1)c2nn(cc2C3C4=C(NC(C)(NC4=O)c5cc(Cl)cc(I)c5O)Oc6c3c(C)nn6c7ccccc7)c8ccccc8
InChI
InChI=1S/C38H30ClIN6O4/c1-21-30-31(27-20-45(24-10-6-4-7-11-24)44-33(27)22-14-16-26(49-3)17-15-22)32-35(48)41-38(2,28-18-23(39)19-29(40)34(28)47)42-36(32)50-37(30)46(43-21)25-12-8-5-9-13-25/h4-20,31,42,47H,1-3H3,(H,41,48)

Physicochemical Descriptors

Property Name Value
Molecular Formula C38H30ClIN6O4
Molecular Weight 797.04
AlogP 7.96
Hydrogen Bond Acceptor 7.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 6.0
Polar Surface Area 115.46
Molecular species NEUTRAL
Aromatic Rings 6.0
Heavy Atoms 50.0

Cross References

Resources Reference
ChEMBL CHEMBL2296084
PubChem 76316638
CONTENTS