1-(4-(4-CHLOROPHENYL)-3-METHYL-1-PHENYL-1H-PYRAZOLO[3,4-D]PYRIMIDIN-6-YL)-3-OXO-5-(THIOPHEN-2-YL)-2,3-DIHYDRO-1H-PYRAZOLE-4-CARBONITRILE

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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 PIZPCYAXOGDILY-UHFFFAOYSA-N
Smiles Cc1nn(c2ccccc2)c3nc(nc(c4ccc(Cl)cc4)c13)N5NC(=O)C(=C5c6cccs6)C#N
InChI
InChI=1S/C26H16ClN7OS/c1-15-21-22(16-9-11-17(27)12-10-16)29-26(30-24(21)33(31-15)18-6-3-2-4-7-18)34-23(20-8-5-13-36-20)19(14-28)25(35)32-34/h2-13H,1H3,(H,32,35)

Physicochemical Descriptors

Property Name Value
Molecular Formula C26H16ClN7OS
Molecular Weight 509.97
AlogP 5.82
Hydrogen Bond Acceptor 6.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 4.0
Polar Surface Area 127.96
Molecular species ACID
Aromatic Rings 5.0
Heavy Atoms 36.0

Cross References

Resources Reference
ChEMBL CHEMBL2238163
PubChem 76319085
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