General Information of the Compound
Compound ID
CP0429499
Compound Name
1-(3,4-dichlorophenyl)-5-methyl-3-(2-pyrrolidin-1-ylethoxy)pyrazole
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Structure
Formula
C16H19Cl2N3O
Molecular Weight
340.254
Canonical SMILES
Cc1cc(OCCN2CCCC2)nn1-c1ccc(Cl)c(Cl)c1
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InChI
InChI=1S/C16H19Cl2N3O/c1-12-10-16(22-9-8-20-6-2-3-7-20)19-21(12)13-4-5-14(17)15(18)11-13/h4-5,10-11H,2-3,6-9H2,1H3
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InChIKey
SVRATFOTJLMBDJ-UHFFFAOYSA-N
Physicochemical Property
logP
3.96212
Rotatable Bonds
5
Heavy Atom Count
22
Polar Areas
30.29
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
4
Complexity
22

"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: 11522946
SID: 16624914
ChEMBL ID
CHEMBL2170226
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: PT01509, Sigma non-opioid intracellular receptor 1
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
Ki = 5.2 nM
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