General Information of the Compound
Compound ID
CP0379511
Compound Name
3-nitro-N-(1-(2-bromophenyl)-3-phenyl-1H-pyrazol-5-yl)benzamide
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Structure
Formula
C22H15BrN4O3
Molecular Weight
463.291
Canonical SMILES
[O-][N+](=O)c1cccc(c1)C(=O)Nc1cc(nn1-c1ccccc1Br)-c1ccccc1
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InChI
InChI=1S/C22H15BrN4O3/c23-18-11-4-5-12-20(18)26-21(14-19(25-26)15-7-2-1-3-8-15)24-22(28)16-9-6-10-17(13-16)27(29)30/h1-14H,(H,24,28)
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InChIKey
PANOCHJVINUGIP-UHFFFAOYSA-N
Physicochemical Property
logP
5.4623
Rotatable Bonds
5
Heavy Atom Count
30
Polar Areas
90.06
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
5
Complexity
30

"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: 11655591
SID: 16759105
ChEMBL ID
CHEMBL207624
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: PT01247, Metabotropic glutamate receptor 5
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
Ki = 230 nM
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