1-(3-(4-((1-(4-NITROBENZYL)-1H-1,2,3-TRIAZOL-4-YL)METHOXY)PHENYL)-4,5-DIHYDRO-5-(3,4-DIMETHOXYPHENYL)PYRAZOL-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 FTAJVPLDTDAGFD-UHFFFAOYSA-N
Smiles COc1ccc(cc1OC)C2CC(=NN2C(=O)C)c3ccc(OCc4cn(Cc5ccc(cc5)[N+](=O)[O-])nn4)cc3
InChI
InChI=1S/C29H28N6O6/c1-19(36)34-27(22-8-13-28(39-2)29(14-22)40-3)15-26(31-34)21-6-11-25(12-7-21)41-18-23-17-33(32-30-23)16-20-4-9-24(10-5-20)35(37)38/h4-14,17,27H,15-16,18H2,1-3H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C29H28N6O6
Molecular Weight 556.57
AlogP 4.16
Hydrogen Bond Acceptor 9.0
Number of Rotational Bond 10.0
Polar Surface Area 136.89
Molecular species NEUTRAL
Aromatic Rings 4.0
Heavy Atoms 41.0

Cross References

Resources Reference
ChEMBL CHEMBL2298158
PubChem 76313287
CONTENTS