Molecular Details
DICL_CP_0334583
- 2-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5,6-dihydro-4H-cyclopenta[c]pyrazole
Basic Molecular Information
Basic Information
DICL ID
DICL_CP_0334583
PubChem CID
Molecular Formula
C13H9Cl2F3N2 Molecular Weight
321.129 g/mol
Synonyms/Alias
N/A (Not available)
InChI Key
NDVGZMNSCFPVKF-UHFFFAOYSA-N
InChI
InChI=1S/C13H9Cl2F3N2/c14-9-4-8(13(16,17)18)5-10(15)12(9)20-6-7-2-1-3-11(7)19-20/h4-6H,1-3H2
IUPAC Name
2-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5,6-dihydro-4H-cyclopenta[c]pyrazole
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
20 22 0 0 0 0 0 0 0 0999 V2000
6.0983 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
4.5983 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5983 -1...
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: 83 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
20
Rotatable Bonds
1
logP
4.6866
Complexity
70.611
TPSA (Ų)
17.82
H-Bond Donors
0
H-Bond Acceptors
2
Ring Count
3