Molecular Details
DICL_CP_0318416
- 3-(4-nitrophenyl)-5-(trifluoromethyl)-1H-pyrazole
Basic Molecular Information
Basic Information
DICL ID
DICL_CP_0318416
PubChem CID
Molecular Formula
C10H6F3N3O2 Molecular Weight
257.171 g/mol
Synonyms/Alias
[3-(4-nitrophenyl)-5-(trifluoromethyl)-1H-pyrazole; CHEMBL354344; SCHEMBL22353110; KYOCIIJIVXLVDR-UHFFFAOYSA-N; BDBM50139708; STK964931; AKOS000268426; AKOS002287632; 890602-69-4; 3-(4-Nitro-phenyl)-5...
InChI Key
KYOCIIJIVXLVDR-UHFFFAOYSA-N
InChI
InChI=1S/C10H6F3N3O2/c11-10(12,13)9-5-8(14-15-9)6-1-3-7(4-2-6)16(17)18/h1-5H,(H,14,15)
IUPAC Name
3-(4-nitrophenyl)-5-(trifluoromethyl)-1H-pyrazole
CAS Number
890602-69-4
Structure Information
Chemical Structure Visualization
SMILES Notation
2D Molecular Drawing
Carbon (C)
Hydrogen (H)
Oxygen (O)
Nitrogen (N)
Sulfur (S)
SDF
18 19 0 0 0 0 0 0 0 0999 V2000
-1.2247 -1.0806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7082 -1.3025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6422 -0...
Experimental Data
Activity Data
Target Ion Channel
G protein activated inward rectifier potassium channel 1/4
Uniprot Accession Number
Function
Agonist
Species
Homo sapiens (Human)
IC50
N/A (Not available)
EC50
EC50: 106600 nM
Ki
N/A (Not available)
Kd
N/A (Not available)
Inhibition
N/A (Not available)
Experimental Conditions
pH
Not mention
Holding Potential
Not mention mV
Temperature
Not mention
Test Method
Patch-clamping
Test Species
Xenopus laevis oocyte
Binding Information
Binding Site
Not specified
Binding Site Residue
Not specified
Disease Information
Related Disease
Not specified
References
Computed Properties
Heavy Atom Count
18
Rotatable Bonds
2
logP
3.0037
Complexity
55.6801
TPSA (Ų)
71.82
H-Bond Donors
1
H-Bond Acceptors
3
Ring Count
2