N-(3,5-DIMETHYLPYRAZOLE-4-YL)PIPERIDINE-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 WKMZYAMBZVKFGL-UHFFFAOYSA-N
Smiles Cc1n[nH]c(C)c1NC(=O)c2cccnc2
InChI
InChI=1S/C11H12N4O/c1-7-10(8(2)15-14-7)13-11(16)9-4-3-5-12-6-9/h3-6H,1-2H3,(H,13,16)(H,14,15)

Physicochemical Descriptors

Property Name Value
Molecular Formula C11H12N4O
Molecular Weight 216.24
AlogP 0.34
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 2.0
Polar Surface Area 70.67
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 16.0

Cross References

Resources Reference
ChEMBL CHEMBL2235488
PubChem 43398532
ZINC ZINC35133716
CONTENTS