Molecular Details
DICL_CP_0347258
- 2-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-fluoro-1H-cyclopenta[c]pyrazol-4-ol
Basic Molecular Information
Basic Information
DICL ID
DICL_CP_0347258
PubChem CID
Molecular Formula
C13H6Cl2F4N2O Molecular Weight
353.102 g/mol
Synonyms/Alias
N/A (Not available)
InChI Key
PKKHBBQDKMWSAX-UHFFFAOYSA-N
InChI
InChI=1S/C13H6Cl2F4N2O/c14-7-1-5(13(17,18)19)2-8(15)11(7)21-4-6-10(20-21)3-9(16)12(6)22/h1-4,20,22H
IUPAC Name
2-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-fluoro-1H-cyclopenta[c]pyrazol-4-ol
CAS Number
N/A (Not available)
Structure Information
Chemical Structure Visualization
SMILES Notation
2D Molecular Drawing
Carbon (C)
Hydrogen (H)
Oxygen (O)
Nitrogen (N)
Sulfur (S)
SDF
22 24 0 0 0 0 0 0 0 0999 V2000
5.1119 2.2928 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5848 0.8885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4111 -0...
Experimental Data
Activity Data
Target Ion Channel
Gamma-aminobutyric acid receptor subunit beta
Uniprot Accession Number
Function
Antagonist
Species
Musca domestica (House fly)
IC50
IC50: 320 nM
EC50
N/A (Not available)
Ki
N/A (Not available)
Kd
N/A (Not available)
Inhibition
N/A (Not available)
Experimental Conditions
pH
pH 7.5
Holding Potential
Not specified
Temperature
24 ℃
Test Method
Binding assay ([3H] EBOB)
Test Species
housefly
Binding Information
Binding Site
Not specified
Binding Site Residue
Not specified
Disease Information
Related Disease
Not specified
References
Computed Properties
Heavy Atom Count
22
Rotatable Bonds
1
logP
5.0805
Complexity
73.3865
TPSA (Ų)
40.95
H-Bond Donors
2
H-Bond Acceptors
2
Ring Count
3