1-[3-(4-bromopyrazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]-2-cyclopentylsulfanylethanone

C17H24BrN3OS — CID 139027111

IUPAC1-[3-(4-bromopyrazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]-2-cyclopentylsulfanylethanone
SMILESO=C(CSC1CCCC1)N1C2CCC1CC(n1cc(Br)cn1)C2
InChIInChI=1S/C17H24BrN3OS/c18-12-9-19-20(10-12)15-7-13-5-6-14(8-15)21(13)17(22)11-23-16-3-1-2-4-16/h9-10,13-16H,1-8,11H2
InChIKeyYGMZKPZJRXIKAV-UHFFFAOYSA-N
MW398.37 g/mol
LogP4.02
Rot. Bonds4

About 1-[3-(4-bromopyrazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]-2-cyclopentylsulfanylethanone

1-[3-(4-bromopyrazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]-2-cyclopentylsulfanylethanone (PubChem CID 139027111) has the molecular formula C17H24BrN3OS and a molecular weight of 398.37 g/mol. Its IUPAC name is 1-[3-(4-bromopyrazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]-2-cyclopentylsulfanylethanone.

Molecular Properties

Compound Name1-[3-(4-bromopyrazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]-2-cyclopentylsulfanylethanone
PubChem CID139027111
Molecular FormulaC17H24BrN3OS
Molecular Weight398.37 g/mol
Exact Mass397.08
IUPAC Name1-[3-(4-bromopyrazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]-2-cyclopentylsulfanylethanone
SMILESO=C(CSC1CCCC1)N1C2CCC1CC(n1cc(Br)cn1)C2
InChIInChI=1S/C17H24BrN3OS/c18-12-9-19-20(10-12)15-7-13-5-6-14(8-15)21(13)17(22)11-23-16-3-1-2-4-16/h9-10,13-16H,1-8,11H2
InChIKeyYGMZKPZJRXIKAV-UHFFFAOYSA-N
XLogP4.02
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.37
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-bromopyrazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]-2-cyclopentylsulfanylethanone?
The IUPAC name of 1-[3-(4-bromopyrazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]-2-cyclopentylsulfanylethanone (CID 139027111) is 1-[3-(4-bromopyrazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]-2-cyclopentylsulfanylethanone.
What is the SMILES notation for 1-[3-(4-bromopyrazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]-2-cyclopentylsulfanylethanone?
The canonical SMILES for 1-[3-(4-bromopyrazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]-2-cyclopentylsulfanylethanone is O=C(CSC1CCCC1)N1C2CCC1CC(n1cc(Br)cn1)C2.
What is the InChIKey of 1-[3-(4-bromopyrazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]-2-cyclopentylsulfanylethanone?
The InChIKey is YGMZKPZJRXIKAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24BrN3OS/c18-12-9-19-20(10-12)15-7-13-5-6-14(8-15)21(13)17(22)11-23-16-3-1-2-4-16/h9-10,13-16H,1-8,11H2.
What are the key properties of 1-[3-(4-bromopyrazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]-2-cyclopentylsulfanylethanone?
1-[3-(4-bromopyrazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]-2-cyclopentylsulfanylethanone has a molecular weight of 398.37 g/mol, XLogP of 4.02, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-bromopyrazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]-2-cyclopentylsulfanylethanone is sourced from PubChem (CID 139027111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).