1-(2, 4-DINITROPHENYL)-3, 5-DIMETHYL-1H-PYRAZOLE

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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 UMBVNCGCAYHVJO-UHFFFAOYSA-N
Smiles Cc1cc(C)n(n1)c2ccc(cc2[N+](=O)[O-])[N+](=O)[O-]
InChI
InChI=1S/C11H10N4O4/c1-7-5-8(2)13(12-7)10-4-3-9(14(16)17)6-11(10)15(18)19/h3-6H,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C11H10N4O4
Molecular Weight 262.22
AlogP 2.27
Hydrogen Bond Acceptor 5.0
Number of Rotational Bond 3.0
Polar Surface Area 109.45
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 19.0

Cross References

Resources Reference
ChEMBL CHEMBL2237847
PubChem 344769
ZINC ZINC01594415
CONTENTS