1-[5-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)pyrazolo[1,5-a]pyrimidin-3-yl]ethanone

C13H14N4O2 — CID 158631340

IUPAC1-[5-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)pyrazolo[1,5-a]pyrimidin-3-yl]ethanone
SMILESCC(=O)c1cnn2ccc(N3CC4CC(C3)O4)nc12
InChIInChI=1S/C13H14N4O2/c1-8(18)11-5-14-17-3-2-12(15-13(11)17)16-6-9-4-10(7-16)19-9/h2-3,5,9-10H,4,6-7H2,1H3
InChIKeyQDRSPNKRHNEZSX-UHFFFAOYSA-N
MW258.28 g/mol
LogP0.91
Rot. Bonds2

About 1-[5-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)pyrazolo[1,5-a]pyrimidin-3-yl]ethanone

1-[5-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)pyrazolo[1,5-a]pyrimidin-3-yl]ethanone (PubChem CID 158631340) has the molecular formula C13H14N4O2 and a molecular weight of 258.28 g/mol. Its IUPAC name is 1-[5-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)pyrazolo[1,5-a]pyrimidin-3-yl]ethanone.

Molecular Properties

Compound Name1-[5-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)pyrazolo[1,5-a]pyrimidin-3-yl]ethanone
PubChem CID158631340
Molecular FormulaC13H14N4O2
Molecular Weight258.28 g/mol
Exact Mass258.11
IUPAC Name1-[5-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)pyrazolo[1,5-a]pyrimidin-3-yl]ethanone
SMILESCC(=O)c1cnn2ccc(N3CC4CC(C3)O4)nc12
InChIInChI=1S/C13H14N4O2/c1-8(18)11-5-14-17-3-2-12(15-13(11)17)16-6-9-4-10(7-16)19-9/h2-3,5,9-10H,4,6-7H2,1H3
InChIKeyQDRSPNKRHNEZSX-UHFFFAOYSA-N
XLogP0.91
TPSA59.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.28
LogP ≤ 50.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[5-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)pyrazolo[1,5-a]pyrimidin-3-yl]ethanone?
The IUPAC name of 1-[5-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)pyrazolo[1,5-a]pyrimidin-3-yl]ethanone (CID 158631340) is 1-[5-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)pyrazolo[1,5-a]pyrimidin-3-yl]ethanone.
What is the SMILES notation for 1-[5-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)pyrazolo[1,5-a]pyrimidin-3-yl]ethanone?
The canonical SMILES for 1-[5-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)pyrazolo[1,5-a]pyrimidin-3-yl]ethanone is CC(=O)c1cnn2ccc(N3CC4CC(C3)O4)nc12.
What is the InChIKey of 1-[5-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)pyrazolo[1,5-a]pyrimidin-3-yl]ethanone?
The InChIKey is QDRSPNKRHNEZSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4O2/c1-8(18)11-5-14-17-3-2-12(15-13(11)17)16-6-9-4-10(7-16)19-9/h2-3,5,9-10H,4,6-7H2,1H3.
What are the key properties of 1-[5-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)pyrazolo[1,5-a]pyrimidin-3-yl]ethanone?
1-[5-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)pyrazolo[1,5-a]pyrimidin-3-yl]ethanone has a molecular weight of 258.28 g/mol, XLogP of 0.91, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)pyrazolo[1,5-a]pyrimidin-3-yl]ethanone is sourced from PubChem (CID 158631340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).