1-(5-(4-((1-(4-NITROBENZYL)-1H-1,2,3-TRIAZOL-4-YL)METHOXY)-3-METHOXYPHENYL)-3(4 CHLOROPHENYL)-4,5-DIHYDROPYRAZOL-1-YL)ETHANONE

/static/temp/default.svg Search structure
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 PESRZWMWLNBYPL-UHFFFAOYSA-N
Smiles COc1cc(ccc1OCc2cn(Cc3ccc(cc3)[N+](=O)[O-])nn2)C4CC(=NN4C(=O)C)c5ccc(Cl)cc5
InChI
InChI=1S/C28H25ClN6O5/c1-18(36)34-26(14-25(31-34)20-5-8-22(29)9-6-20)21-7-12-27(28(13-21)39-2)40-17-23-16-33(32-30-23)15-19-3-10-24(11-4-19)35(37)38/h3-13,16,26H,14-15,17H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C28H25ClN6O5
Molecular Weight 560.99
AlogP 4.84
Hydrogen Bond Acceptor 8.0
Number of Rotational Bond 9.0
Polar Surface Area 127.66
Molecular species NEUTRAL
Aromatic Rings 4.0
Heavy Atoms 40.0

Cross References

Resources Reference
ChEMBL CHEMBL2298297
PubChem 76327752
CONTENTS