5-chloro-1'-[[1-(2-methylsulfonylethyl)pyrazol-4-yl]methyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-ol

C20H26ClN3O3S — CID 169138385

IUPAC5-chloro-1'-[[1-(2-methylsulfonylethyl)pyrazol-4-yl]methyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-ol
SMILESCS(=O)(=O)CCn1cc(CN2CCC3(CC2)CC(O)c2ccc(Cl)cc23)cn1
InChIInChI=1S/C20H26ClN3O3S/c1-28(26,27)9-8-24-14-15(12-22-24)13-23-6-4-20(5-7-23)11-19(25)17-3-2-16(21)10-18(17)20/h2-3,10,12,14,19,25H,4-9,11,13H2,1H3
InChIKeyWQYIYWABJRSSBA-UHFFFAOYSA-N
MW423.97 g/mol
LogP2.55
Rot. Bonds5

About 5-chloro-1'-[[1-(2-methylsulfonylethyl)pyrazol-4-yl]methyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-ol

5-chloro-1'-[[1-(2-methylsulfonylethyl)pyrazol-4-yl]methyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-ol (PubChem CID 169138385) has the molecular formula C20H26ClN3O3S and a molecular weight of 423.97 g/mol. Its IUPAC name is 5-chloro-1'-[[1-(2-methylsulfonylethyl)pyrazol-4-yl]methyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-ol.

Molecular Properties

Compound Name5-chloro-1'-[[1-(2-methylsulfonylethyl)pyrazol-4-yl]methyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-ol
PubChem CID169138385
Molecular FormulaC20H26ClN3O3S
Molecular Weight423.97 g/mol
Exact Mass423.14
IUPAC Name5-chloro-1'-[[1-(2-methylsulfonylethyl)pyrazol-4-yl]methyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-ol
SMILESCS(=O)(=O)CCn1cc(CN2CCC3(CC2)CC(O)c2ccc(Cl)cc23)cn1
InChIInChI=1S/C20H26ClN3O3S/c1-28(26,27)9-8-24-14-15(12-22-24)13-23-6-4-20(5-7-23)11-19(25)17-3-2-16(21)10-18(17)20/h2-3,10,12,14,19,25H,4-9,11,13H2,1H3
InChIKeyWQYIYWABJRSSBA-UHFFFAOYSA-N
XLogP2.55
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.97
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

5-chloro-N-methyl-1'-[[1-(2-methylsulfonylethyl)pyrazol-4-yl]methyl]spiro[1H-2-benzofuran-3,4'-piperidine]-1-carboxamide
CID 169138197
ethane;5-methyl-1'-[[1-(2-methylsulfinylethyl)pyrazol-4-yl]methyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-ol
CID 169138278
5-chloro-7-(hydroxymethyl)-1'-[[1-(2-methylsulfonylethyl)pyrazol-4-yl]methyl]spiro[1H-indole-3,4'-piperidine]-2-one
CID 169137856
(2'S,3R)-5-chloro-1,2'-dimethyl-1'-[[1-(2-methylsulfonylethyl)pyrazol-4-yl]methyl]spiro[indole-3,4'-piperidine]-2-one
CID 169138293
1,1,5-trimethyl-1'-[[1-(2-methylsulfonylethyl)pyrazol-4-yl]methyl]spiro[2-benzofuran-3,4'-piperidine]
CID 169138377
2,4-dimethyl-1'-[[1-(2-methylsulfonylethyl)pyrazol-4-yl]methyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]
CID 169140337
2-methyl-1'-[[1-(2-methylsulfonylethyl)pyrazol-4-yl]methyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]
CID 169139588
(2'S)-2-chloro-2',7-dimethyl-1'-[[1-(2-methylsulfonylethyl)pyrazol-4-yl]methyl]spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]
CID 176762372
ethane;2-methyl-1'-[[1-(2-methylsulfonylethyl)pyrazol-4-yl]methyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]
CID 169139587
2'-methyl-1'-[[1-(2-methylsulfonylethyl)pyrazol-4-yl]methyl]spiro[1H-indole-3,4'-piperidine]-2-one
CID 170109485
5-chloro-1'-[[1-[(4-hydroxy-1-oxothian-4-yl)methyl]pyrazol-4-yl]methyl]spiro[1H-2-benzofuran-3,4'-piperidine]-1-carboxamide
CID 169138287
(1R)-N-methyl-1'-[(1-methylpyrazol-4-yl)methyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-carboxamide
CID 97400469

Frequently Asked Questions

What is the IUPAC name of 5-chloro-1'-[[1-(2-methylsulfonylethyl)pyrazol-4-yl]methyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-ol?
The IUPAC name of 5-chloro-1'-[[1-(2-methylsulfonylethyl)pyrazol-4-yl]methyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-ol (CID 169138385) is 5-chloro-1'-[[1-(2-methylsulfonylethyl)pyrazol-4-yl]methyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-ol.
What is the SMILES notation for 5-chloro-1'-[[1-(2-methylsulfonylethyl)pyrazol-4-yl]methyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-ol?
The canonical SMILES for 5-chloro-1'-[[1-(2-methylsulfonylethyl)pyrazol-4-yl]methyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-ol is CS(=O)(=O)CCn1cc(CN2CCC3(CC2)CC(O)c2ccc(Cl)cc23)cn1.
What is the InChIKey of 5-chloro-1'-[[1-(2-methylsulfonylethyl)pyrazol-4-yl]methyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-ol?
The InChIKey is WQYIYWABJRSSBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26ClN3O3S/c1-28(26,27)9-8-24-14-15(12-22-24)13-23-6-4-20(5-7-23)11-19(25)17-3-2-16(21)10-18(17)20/h2-3,10,12,14,19,25H,4-9,11,13H2,1H3.
What are the key properties of 5-chloro-1'-[[1-(2-methylsulfonylethyl)pyrazol-4-yl]methyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-ol?
5-chloro-1'-[[1-(2-methylsulfonylethyl)pyrazol-4-yl]methyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-ol has a molecular weight of 423.97 g/mol, XLogP of 2.55, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-1'-[[1-(2-methylsulfonylethyl)pyrazol-4-yl]methyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-ol is sourced from PubChem (CID 169138385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).