N-(4-TERT-BUTYLBENZYL)-2,4,5,6-TETRAHYDROCYCLOPENTA[C]PYRAZOLE-3-CARBOXAMIDE

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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 CWSJEEWXWIEDJY-UHFFFAOYSA-N
Smiles CC(C)(C)c1ccc(CNC(=O)c2[nH]nc3CCCc23)cc1
InChI
InChI=1S/C18H23N3O/c1-18(2,3)13-9-7-12(8-10-13)11-19-17(22)16-14-5-4-6-15(14)20-21-16/h7-10H,4-6,11H2,1-3H3,(H,19,22)(H,20,21)

Physicochemical Descriptors

Property Name Value
Molecular Formula C18H23N3O
Molecular Weight 297.39
AlogP 3.82
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 4.0
Polar Surface Area 57.78
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 22.0

Cross References

Resources Reference
ChEMBL CHEMBL2287596
PubChem 14536068
CONTENTS