General Information of the Compound
Compound ID
CP0435445
Compound Name
N-[5-(3-methoxyphenyl)-2-phenylpyrazol-3-yl]benzamide
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Structure
Formula
C23H19N3O2
Molecular Weight
369.424
Canonical SMILES
COc1cccc(c1)-c1cc(NC(=O)c2ccccc2)n(n1)-c1ccccc1
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InChI
InChI=1S/C23H19N3O2/c1-28-20-14-8-11-18(15-20)21-16-22(24-23(27)17-9-4-2-5-10-17)26(25-21)19-12-6-3-7-13-19/h2-16H,1H3,(H,24,27)
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InChIKey
AOYKTDCRRAIYDY-UHFFFAOYSA-N
Physicochemical Property
logP
4.8002
Rotatable Bonds
5
Heavy Atom Count
28
Polar Areas
56.15
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
4
Complexity
28

"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: 11717640
SID: 16822676
ChEMBL ID
CHEMBL445149
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 = 3200 nM
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