General Information of the Compound
Compound ID
CP0514844
Compound Name
1-(4-Fluorophenyl)-2-[4-(5-methyl-2H-pyrazole-3-carbonyl)-piperazin-1-yl]ethanone
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Structure
Formula
C17H19FN4O2
Molecular Weight
330.363
Canonical SMILES
Cc1cc([nH]n1)C(=O)N1CCN(CC(=O)c2ccc(F)cc2)CC1
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InChI
InChI=1S/C17H19FN4O2/c1-12-10-15(20-19-12)17(24)22-8-6-21(7-9-22)11-16(23)13-2-4-14(18)5-3-13/h2-5,10H,6-9,11H2,1H3,(H,19,20)
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InChIKey
KSDRDHTWNXOAEK-UHFFFAOYSA-N
Physicochemical Property
logP
1.49792
Rotatable Bonds
4
Heavy Atom Count
24
Polar Areas
69.3
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
4
Complexity
24

"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: 24811418
SID: 49758311
ChEMBL ID
CHEMBL1214880
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 = 36 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