General Information of the Compound
Compound ID
CP0037366
Compound Name
5-(4-chlorophenyl)-1-(4-methoxyphenyl)-3-(trifluoromethyl)-1H-pyrazole
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Synonyms
188817-13-2
5-(4-Chlorophenyl)-1-(4-methoxyphenyl)-3-trifluoromethyl pyrazole
5-(4-Chlorophenyl)-1-(4-methoxyphenyl)-3-trifluoromethylpyrazole
5-(4-chlorophenyl)-1-(4-methoxyphenyl)-3-(trifluoromethyl)-1H-pyrazole
5-(4-chlorophenyl)-1-(4-methoxyphenyl)-3-(trifluoromethyl)pyrazole
AC1N7Q9I
BCP07005
BDBM13065
CHEBI:76274
CHEMBL26915
CS-006
CTK8E8897
DTXSID00401775
EX-A1507
GTPL10240
HMS3268E05
Lopac-S-2064
Lopac0_001086
MolPort-003-959-517
QCR-133
SC 560
SC-560
SC560
SCHEMBL676921
ZINC2391787
razole
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Structure
Formula
C17H12ClF3N2O
Molecular Weight
352.743
Canonical SMILES
COc1ccc(cc1)-n1nc(cc1-c1ccc(Cl)cc1)C(F)(F)F
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InChI
InChI=1S/C17H12ClF3N2O/c1-24-14-8-6-13(7-9-14)23-15(10-16(22-23)17(19,20)21)11-2-4-12(18)5-3-11/h2-10H,1H3
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InChIKey
PQUGCKBLVKJMNT-UHFFFAOYSA-N
Physicochemical Property
logP
5.2201
Rotatable Bonds
3
Heavy Atom Count
24
Polar Areas
27.05
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
3
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: 4306515
SID: 14852075
ChEMBL ID
CHEMBL26915
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: PT00940, Prostaglandin G/H synthase 1
 Protein Info 
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000249 OVCAR-3
 Cell Line Info 
Homo sapiens (Human)  1
1
IC50 = 8 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 = 7 nM
2 IC50 = 7.8 nM
3 IC50 = 8.9 nM
4 IC50 = 9 nM
5 IC50 = 10 nM
6 IC50 = 53 nM
Clinical Information about the Compound
Drug 1 ( SC-560 )
Drug Name SC-560
Target(s)
Prostaglandin G/H synthase 1 (COX-1)
 Target Info 
Inhibitor