General Information of the Compound
Compound ID
CP0400678
Compound Name
4-[4-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-1-yl]benzonitrile
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Structure
Formula
C19H16FN3
Molecular Weight
305.356
Canonical SMILES
Cc1nn(c(C)c1Cc1ccc(F)cc1)-c1ccc(cc1)C#N
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InChI
InChI=1S/C19H16FN3/c1-13-19(11-15-3-7-17(20)8-4-15)14(2)23(22-13)18-9-5-16(12-21)6-10-18/h3-10H,11H2,1-2H3
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InChIKey
RGTOVMNBRPZHNO-UHFFFAOYSA-N
Physicochemical Property
logP
4.09072
Rotatable Bonds
3
Heavy Atom Count
23
Polar Areas
41.61
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
3
Complexity
23

"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: 57391350
ChEMBL ID
CHEMBL1957611
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: PT00894, Androgen receptor
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000053 COS-7 Chlorocebus aethiops (Green monkey)  3
1
EC50 > 10000 nM
   TI
   LI
   LO
   TS
2
IC50 = 170 nM
   TI
   LI
   LO
   TS
3
IC50 = 700 nM
   TI
   LI
   LO
   TS
CL000006 HEK293 Homo sapiens (Human)  1
1
IC50 = 91 nM
   TI
   LI
   LO
   TS