General Information of the Compound
Compound ID
CP0441131
Compound Name
1-(2-Bromo-4-fluorophenyl)-4-cyano-5-(4-methoxyphenyl)-N-(piperidin-1-yl)-1H-pyrazole-3-carboxamide
    Show/Hide
Structure
Formula
C23H21BrFN5O2
Molecular Weight
498.356
Canonical SMILES
COc1ccc(cc1)-c1c(C#N)c(nn1-c1ccc(F)cc1Br)C(=O)NN1CCCCC1
    Show/Hide
InChI
InChI=1S/C23H21BrFN5O2/c1-32-17-8-5-15(6-9-17)22-18(14-26)21(23(31)28-29-11-3-2-4-12-29)27-30(22)20-10-7-16(25)13-19(20)24/h5-10,13H,2-4,11-12H2,1H3,(H,28,31)
    Show/Hide
InChIKey
HWOMHXMYOQOTIQ-UHFFFAOYSA-N
Physicochemical Property
logP
4.45188
Rotatable Bonds
5
Heavy Atom Count
32
Polar Areas
83.18
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
6
Complexity
32

"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: 25266427
SID: 58101181
ChEMBL ID
CHEMBL477004
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 = 32 nM
   TI
   LI
   LO
   TS