1-[(5S)-5-(1,1-difluoropropyl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-2-yl]ethanone

C11H14F2N2O2 — CID 166655163

IUPAC1-[(5S)-5-(1,1-difluoropropyl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-2-yl]ethanone
SMILESCCC(F)(F)[C@@H]1CCn2nc(C(C)=O)cc2O1
InChIInChI=1S/C11H14F2N2O2/c1-3-11(12,13)9-4-5-15-10(17-9)6-8(14-15)7(2)16/h6,9H,3-5H2,1-2H3/t9-/m0/s1
InChIKeyOLWUVSKQCHHQMB-VIFPVBQESA-N
MW244.24 g/mol
LogP2.28
Rot. Bonds3

About 1-[(5S)-5-(1,1-difluoropropyl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-2-yl]ethanone

1-[(5S)-5-(1,1-difluoropropyl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-2-yl]ethanone (PubChem CID 166655163) has the molecular formula C11H14F2N2O2 and a molecular weight of 244.24 g/mol. Its IUPAC name is 1-[(5S)-5-(1,1-difluoropropyl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-2-yl]ethanone.

Molecular Properties

Compound Name1-[(5S)-5-(1,1-difluoropropyl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-2-yl]ethanone
PubChem CID166655163
Molecular FormulaC11H14F2N2O2
Molecular Weight244.24 g/mol
Exact Mass244.10
IUPAC Name1-[(5S)-5-(1,1-difluoropropyl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-2-yl]ethanone
SMILESCCC(F)(F)[C@@H]1CCn2nc(C(C)=O)cc2O1
InChIInChI=1S/C11H14F2N2O2/c1-3-11(12,13)9-4-5-15-10(17-9)6-8(14-15)7(2)16/h6,9H,3-5H2,1-2H3/t9-/m0/s1
InChIKeyOLWUVSKQCHHQMB-VIFPVBQESA-N
XLogP2.28
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.24
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(5S)-5-(1,1-difluoropropyl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-2-yl]ethanone?
The IUPAC name of 1-[(5S)-5-(1,1-difluoropropyl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-2-yl]ethanone (CID 166655163) is 1-[(5S)-5-(1,1-difluoropropyl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-2-yl]ethanone.
What is the SMILES notation for 1-[(5S)-5-(1,1-difluoropropyl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-2-yl]ethanone?
The canonical SMILES for 1-[(5S)-5-(1,1-difluoropropyl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-2-yl]ethanone is CCC(F)(F)[C@@H]1CCn2nc(C(C)=O)cc2O1.
What is the InChIKey of 1-[(5S)-5-(1,1-difluoropropyl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-2-yl]ethanone?
The InChIKey is OLWUVSKQCHHQMB-VIFPVBQESA-N. The full InChI is InChI=1S/C11H14F2N2O2/c1-3-11(12,13)9-4-5-15-10(17-9)6-8(14-15)7(2)16/h6,9H,3-5H2,1-2H3/t9-/m0/s1.
What are the key properties of 1-[(5S)-5-(1,1-difluoropropyl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-2-yl]ethanone?
1-[(5S)-5-(1,1-difluoropropyl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-2-yl]ethanone has a molecular weight of 244.24 g/mol, XLogP of 2.28, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5S)-5-(1,1-difluoropropyl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-2-yl]ethanone is sourced from PubChem (CID 166655163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).