8-[1-(2-methoxyethyl)pyrazol-4-yl]-8-azabicyclo[3.2.1]octan-3-one

C13H19N3O2 — CID 62740150

IUPAC8-[1-(2-methoxyethyl)pyrazol-4-yl]-8-azabicyclo[3.2.1]octan-3-one
SMILESCOCCn1cc(N2C3CCC2CC(=O)C3)cn1
InChIInChI=1S/C13H19N3O2/c1-18-5-4-15-9-12(8-14-15)16-10-2-3-11(16)7-13(17)6-10/h8-11H,2-7H2,1H3
InChIKeyJUYOSTXBLJBIJF-UHFFFAOYSA-N
MW249.31 g/mol
LogP1.23
Rot. Bonds4

About 8-[1-(2-methoxyethyl)pyrazol-4-yl]-8-azabicyclo[3.2.1]octan-3-one

8-[1-(2-methoxyethyl)pyrazol-4-yl]-8-azabicyclo[3.2.1]octan-3-one (PubChem CID 62740150) has the molecular formula C13H19N3O2 and a molecular weight of 249.31 g/mol. Its IUPAC name is 8-[1-(2-methoxyethyl)pyrazol-4-yl]-8-azabicyclo[3.2.1]octan-3-one.

Molecular Properties

Compound Name8-[1-(2-methoxyethyl)pyrazol-4-yl]-8-azabicyclo[3.2.1]octan-3-one
PubChem CID62740150
Molecular FormulaC13H19N3O2
Molecular Weight249.31 g/mol
Exact Mass249.15
IUPAC Name8-[1-(2-methoxyethyl)pyrazol-4-yl]-8-azabicyclo[3.2.1]octan-3-one
SMILESCOCCn1cc(N2C3CCC2CC(=O)C3)cn1
InChIInChI=1S/C13H19N3O2/c1-18-5-4-15-9-12(8-14-15)16-10-2-3-11(16)7-13(17)6-10/h8-11H,2-7H2,1H3
InChIKeyJUYOSTXBLJBIJF-UHFFFAOYSA-N
XLogP1.23
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 51.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 8-[1-(2-methoxyethyl)pyrazol-4-yl]-8-azabicyclo[3.2.1]octan-3-one?
The IUPAC name of 8-[1-(2-methoxyethyl)pyrazol-4-yl]-8-azabicyclo[3.2.1]octan-3-one (CID 62740150) is 8-[1-(2-methoxyethyl)pyrazol-4-yl]-8-azabicyclo[3.2.1]octan-3-one.
What is the SMILES notation for 8-[1-(2-methoxyethyl)pyrazol-4-yl]-8-azabicyclo[3.2.1]octan-3-one?
The canonical SMILES for 8-[1-(2-methoxyethyl)pyrazol-4-yl]-8-azabicyclo[3.2.1]octan-3-one is COCCn1cc(N2C3CCC2CC(=O)C3)cn1.
What is the InChIKey of 8-[1-(2-methoxyethyl)pyrazol-4-yl]-8-azabicyclo[3.2.1]octan-3-one?
The InChIKey is JUYOSTXBLJBIJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O2/c1-18-5-4-15-9-12(8-14-15)16-10-2-3-11(16)7-13(17)6-10/h8-11H,2-7H2,1H3.
What are the key properties of 8-[1-(2-methoxyethyl)pyrazol-4-yl]-8-azabicyclo[3.2.1]octan-3-one?
8-[1-(2-methoxyethyl)pyrazol-4-yl]-8-azabicyclo[3.2.1]octan-3-one has a molecular weight of 249.31 g/mol, XLogP of 1.23, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[1-(2-methoxyethyl)pyrazol-4-yl]-8-azabicyclo[3.2.1]octan-3-one is sourced from PubChem (CID 62740150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).