General Information of the Compound
Compound ID
CP0500042
Compound Name
1-(2,4-Dichlorophenyl)-N-isopropyl-4-methyl-5-(1H-pyrrol-1-yl)-1H-pyrazole-3-carboxamide
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Structure
Formula
C18H18Cl2N4O
Molecular Weight
377.275
Canonical SMILES
CC(C)NC(=O)c1nn(c(c1C)-n1cccc1)-c1ccc(Cl)cc1Cl
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InChI
InChI=1S/C18H18Cl2N4O/c1-11(2)21-17(25)16-12(3)18(23-8-4-5-9-23)24(22-16)15-7-6-13(19)10-14(15)20/h4-11H,1-3H3,(H,21,25)
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InChIKey
WGANSTLQKROOFT-UHFFFAOYSA-N
Physicochemical Property
logP
4.41642
Rotatable Bonds
4
Heavy Atom Count
25
Polar Areas
51.85
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
4
Complexity
25

"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: 50907709
SID: 111326447
ChEMBL ID
CHEMBL1631293
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)  1
1
Ki = 518.9 nM
   TI
   LI
   LO
   TS
Protein ID: PT00834, Cannabinoid receptor 2
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
Ki = 1132.4 nM
   TI
   LI
   LO
   TS