General Information of the Compound
Compound ID
CP0447794
Compound Name
3-(6-pyrazol-1-ylpyrimidin-4-yl)benzonitrile
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Structure
Formula
C14H9N5
Molecular Weight
247.261
Canonical SMILES
N#Cc1cccc(c1)-c1cc(ncn1)-n1cccn1
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InChI
InChI=1S/C14H9N5/c15-9-11-3-1-4-12(7-11)13-8-14(17-10-16-13)19-6-2-5-18-19/h1-8,10H
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InChIKey
TVTRAZFYBFPXFI-UHFFFAOYSA-N
Physicochemical Property
logP
2.20098
Rotatable Bonds
2
Heavy Atom Count
19
Polar Areas
67.39
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
5
Complexity
19

"RO5" indicates the cutoff set by lipinski's rule of five:

(1) Molecular weight less than 500 Dalton;

(2) xlogp less than 5;

(3) No more than 5 hbonddonor (Hydrogen Bond Donor Count);

(4) No more than 10 hbondacc (Hydrogen Bond Acceptor Count);

(5) No more than 10 rotbonds (Rotatable Bond Count).

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PubChem ID
CID: 122185327
ChEMBL ID
CHEMBL3603909
Map of Molecular Bioactivity Related to the Compound
Map of Molecular Bioactivity Related to the Compound

Compound
Cell Line
Protein

Bioactivity Value:

<= 0.1 μM
> 0.1 μM and <= 10 μM
> 10 μM
Imprecise Activity
Table of Molecular Bioactivities Related to the Compound
Protein ID: PT00854, Metabotropic glutamate receptor 5
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
Ki = 794.33 nM
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