General Information of the Compound
Compound ID
CP0375063
Compound Name
1-(2,4-Dichlorophenyl)-4-methyl-5-[((E)-5-pent-1-enyl)-thiophen-2-yl]-1H-pyrazole-3-carboxylic Acid Piperidin-1-ylamide
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Synonyms
PMID26161824-Compound-32
Pyrazole derivative 20
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Structure
Formula
C25H28Cl2N4OS
Molecular Weight
503.499
Canonical SMILES
CCC\C=C\c1ccc(s1)-c1c(C)c(nn1-c1ccc(Cl)cc1Cl)C(=O)NN1CCCCC1
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InChI
InChI=1S/C25H28Cl2N4OS/c1-3-4-6-9-19-11-13-22(33-19)24-17(2)23(25(32)29-30-14-7-5-8-15-30)28-31(24)21-12-10-18(26)16-20(21)27/h6,9-13,16H,3-5,7-8,14-15H2,1-2H3,(H,29,32)/b9-6+
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InChIKey
IHFQVFSRVQQXSC-RMKNXTFCSA-N
Physicochemical Property
logP
7.16002
Rotatable Bonds
7
Heavy Atom Count
33
Polar Areas
50.16
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
5
Complexity
33

"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: 24857045
SID: 50087944
ChEMBL ID
CHEMBL459506
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)  2
1
EC50 = 146.2 nM
   TI
   LI
   LO
   TS
2
IC50 = 21.6 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
IC50 = 3838.3 nM
   TI
   LI
   LO
   TS
Clinical Information about the Compound
Drug 1 ( Pyrazole derivative 20 )
Drug Name Pyrazole derivative 20
Indication
Obesity
Patented
Target(s)
Cannabinoid receptor 1 (CB1)
Antagonist