N,N-DIMETHYL-4-(3-(4-NITROPHENYL)-4,5-DIHYDRO-1HPYRAZOL-5-YL)ANILINE

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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 MFEHJSKTPDYXHY-UHFFFAOYSA-N
Smiles CN(C)c1ccc(cc1)C2CC(=NN2)c3ccc(cc3)[N+](=O)[O-]
InChI
InChI=1S/C17H18N4O2/c1-20(2)14-7-3-12(4-8-14)16-11-17(19-18-16)13-5-9-15(10-6-13)21(22)23/h3-10,16,18H,11H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C17H18N4O2
Molecular Weight 310.35
AlogP 2.94
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 4.0
Polar Surface Area 73.45
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 23.0

Cross References

Resources Reference
ChEMBL CHEMBL2298206
PubChem 76324189
CONTENTS