(5-(4-FLUOROPHENYL)-3-(4-HYDROXY-3-METHYLPHENYL)-2,5-DIHYDRO-1H-PYRAZOL-1-YL)(PYRIDIN-4-YL)METHANONE

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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 XMKRQTAUQBCWSR-UHFFFAOYSA-N
Smiles Cc1cc(ccc1O)C2=CC(N(N2)C(=O)c3ccncc3)c4ccc(F)cc4
InChI
InChI=1S/C22H18FN3O2/c1-14-12-17(4-7-21(14)27)19-13-20(15-2-5-18(23)6-3-15)26(25-19)22(28)16-8-10-24-11-9-16/h2-13,20,25,27H,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C22H18FN3O2
Molecular Weight 375.4
AlogP 3.17
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 3.0
Polar Surface Area 65.46
Molecular species NEUTRAL
Aromatic Rings 3.0
Heavy Atoms 28.0

Cross References

Resources Reference
ChEMBL CHEMBL2282608
PubChem 76316254
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