General Information of the Compound
Compound ID
CP0435464
Compound Name
(E)-N-(2,5-diphenylpyrazol-3-yl)-3-(4-nitrophenyl)prop-2-enamide
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Structure
Formula
C24H18N4O3
Molecular Weight
410.433
Canonical SMILES
[O-][N+](=O)c1ccc(\C=C\C(=O)Nc2cc(nn2-c2ccccc2)-c2ccccc2)cc1
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InChI
InChI=1S/C24H18N4O3/c29-24(16-13-18-11-14-21(15-12-18)28(30)31)25-23-17-22(19-7-3-1-4-8-19)26-27(23)20-9-5-2-6-10-20/h1-17H,(H,25,29)/b16-13+
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InChIKey
RXGKEAWLRDYIJZ-DTQAZKPQSA-N
Physicochemical Property
logP
5.0994
Rotatable Bonds
6
Heavy Atom Count
31
Polar Areas
90.06
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
5
Complexity
31

"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: 11531647
SID: 16633695
ChEMBL ID
CHEMBL209183
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 = 1810 nM
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