General Information of the Compound
Compound ID
CP0394223
Compound Name
5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methyl-3-[(E)-piperidinoiminomethyl]-1H-pyrazole
    Show/Hide
Structure
Formula
C22H21Cl3N4
Molecular Weight
447.797
Canonical SMILES
Cc1c(\C=N\N2CCCCC2)nn(c1-c1ccc(Cl)cc1)-c1ccc(Cl)cc1Cl
    Show/Hide
InChI
InChI=1S/C22H21Cl3N4/c1-15-20(14-26-28-11-3-2-4-12-28)27-29(21-10-9-18(24)13-19(21)25)22(15)16-5-7-17(23)8-6-16/h5-10,13-14H,2-4,11-12H2,1H3/b26-14+
    Show/Hide
InChIKey
ZNIVJKLPBYZMQE-VULFUBBASA-N
Physicochemical Property
logP
6.62772
Rotatable Bonds
4
Heavy Atom Count
29
Polar Areas
33.42
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
4
Complexity
29

"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).

    Show/Hide
Click to Show/Hide the External Link(s) of This Compound
PubChem ID
CID: 16086925
SID: 24732881
ChEMBL ID
CHEMBL385768
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: PT01298, Cannabinoid receptor 1
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  3
1
Ki = 17 nM
   TI
   LI
   LO
   TS
2
Ki = 19 nM
   TI
   LI
   LO
   TS
3
Ki = 57 nM
   TI
   LI
   LO
   TS