Molecular Details
DICL_CP_0407366
- ethyl 1-[4-(2,3,3-trichloroprop-2-enoylamino)phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate
Basic Molecular Information
Basic Information
DICL ID
DICL_CP_0407366
PubChem CID
Molecular Formula
C16H11Cl3F3N3O3 Molecular Weight
456.635 g/mol
Synonyms/Alias
[Pyr3; 1160514-60-2; 1H-Pyrazole-4-carboxylic acid; 1-[4-[(2;3;3-trichloro-1-oxo-2-propen-1-yl)amino]phenyl]-5-(trifluoromethyl)-; ethyl ester; CHEMBL4177187; ethyl 1-(4-(2;3;3-trichloroacrylamido)phe...
InChI Key
RZHGONNSASQOAY-UHFFFAOYSA-N
InChI
InChI=1S/C16H11Cl3F3N3O3/c1-2-28-15(27)10-7-23-25(12(10)16(20,21)22)9-5-3-8(4-6-9)24-14(26)11(17)13(...
IUPAC Name
ethyl 1-[4-(2,3,3-trichloroprop-2-enoylamino)phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate
CAS Number
1160514-60-2
Structure Information
Chemical Structure Visualization
SMILES Notation
2D Molecular Drawing
Carbon (C)
Hydrogen (H)
Oxygen (O)
Nitrogen (N)
Sulfur (S)
SDF
39 40 0 0 0 0 0 0 0 0999 V2000
7.6965 -0.0201 0.5360 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6514 -0.2518 -0.5433 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3518 -0.039...
Experimental Data
Activity Data
Target Ion Channel
Short transient receptor potential channel 3
Uniprot Accession Number
Function
Blocker
Species
Mus musculus (Mouse)
IC50
IC50: 470 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 7.4
Holding Potential
Not mention mV
Temperature
37 °C
Test Method
Patch-clamping
Test Species
HEK293T cell (Homo sapiens embryonic kidney 293T cell)
Binding Information
Binding Site
Not specified
Binding Site Residue
Not specified
Disease Information
Related Disease
Not specified
References
Computed Properties
Heavy Atom Count
28
Rotatable Bonds
5
logP
4.8918
Complexity
97.7372
TPSA (Ų)
73.22
H-Bond Donors
1
H-Bond Acceptors
5
Ring Count
2