General Information of the Compound
Compound ID
CP0488640
Compound Name
2-[4-(4-Chloro-1-ethyl-1H-pyrazole-3-carbonyl)piperazin-1-yl]-1-(4-fluorophenyl)ethanone
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Structure
Formula
C18H20ClFN4O2
Molecular Weight
378.835
Canonical SMILES
CCn1cc(Cl)c(n1)C(=O)N1CCN(CC(=O)c2ccc(F)cc2)CC1
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InChI
InChI=1S/C18H20ClFN4O2/c1-2-24-11-15(19)17(21-24)18(26)23-9-7-22(8-10-23)12-16(25)13-3-5-14(20)6-4-13/h3-6,11H,2,7-10,12H2,1H3
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InChIKey
BGSXCNQHFNNWSV-UHFFFAOYSA-N
Physicochemical Property
logP
2.3362
Rotatable Bonds
5
Heavy Atom Count
26
Polar Areas
58.44
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
5
Complexity
26

"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: 24812467
SID: 49759433
ChEMBL ID
CHEMBL1214947
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: PT00825, 5-hydroxytryptamine receptor 2A
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
Ki = 2.6 nM
   TI
   LI
   LO
   TS
Protein ID: PT00939, 5-hydroxytryptamine receptor 2C
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
Ki > 10000 nM
   TI
   LI
   LO
   TS