5-METHYL-1-(PYRIDIN-3-YL CARBONYL)-4-PYRAZOLINE-3-(2H)-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 GNGDCRZRBIPFLN-UHFFFAOYSA-N
Smiles CC1=CC(=O)NN1C(=O)c2cccnc2
InChI
InChI=1S/C10H9N3O2/c1-7-5-9(14)12-13(7)10(15)8-3-2-4-11-6-8/h2-6H,1H3,(H,12,14)

Physicochemical Descriptors

Property Name Value
Molecular Formula C10H9N3O2
Molecular Weight 203.2
AlogP -0.39
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 1.0
Polar Surface Area 62.3
Molecular species ACID
Aromatic Rings 1.0
Heavy Atoms 15.0

Cross References

Resources Reference
ChEMBL CHEMBL2261815
PubChem 76333859
CONTENTS