General Information of the Compound
Compound ID
CP0385750
Compound Name
3-methyl-5-(2-pyrazol-1-ylpyridin-4-yl)benzonitrile
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Structure
Formula
C16H12N4
Molecular Weight
260.3
Canonical SMILES
Cc1cc(cc(c1)-c1ccnc(c1)-n1cccn1)C#N
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InChI
InChI=1S/C16H12N4/c1-12-7-13(11-17)9-15(8-12)14-3-5-18-16(10-14)20-6-2-4-19-20/h2-10H,1H3
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InChIKey
UNXZNHBCTMVLPT-UHFFFAOYSA-N
Physicochemical Property
logP
3.1144
Rotatable Bonds
2
Heavy Atom Count
20
Polar Areas
54.5
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
4
Complexity
20

"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: 122185332
ChEMBL ID
CHEMBL3603917
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)  2
1
IC50 = 19.95 nM
   TI
   LI
   LO
   TS
2
Ki = 19.95 nM
   TI
   LI
   LO
   TS