azetidin-1-yl-[3-(3-chlorophenyl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-2-yl]methanone

C16H16ClN3O2 — CID 130380505

IUPACazetidin-1-yl-[3-(3-chlorophenyl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-2-yl]methanone
SMILESO=C(c1nn2c(c1-c1cccc(Cl)c1)OCCC2)N1CCC1
InChIInChI=1S/C16H16ClN3O2/c17-12-5-1-4-11(10-12)13-14(15(21)19-6-2-7-19)18-20-8-3-9-22-16(13)20/h1,4-5,10H,2-3,6-9H2
InChIKeyCRKMXHLUZCJURN-UHFFFAOYSA-N
MW317.78 g/mol
LogP2.83
Rot. Bonds2

About azetidin-1-yl-[3-(3-chlorophenyl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-2-yl]methanone

azetidin-1-yl-[3-(3-chlorophenyl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-2-yl]methanone (PubChem CID 130380505) has the molecular formula C16H16ClN3O2 and a molecular weight of 317.78 g/mol. Its IUPAC name is azetidin-1-yl-[3-(3-chlorophenyl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-2-yl]methanone.

Molecular Properties

Compound Nameazetidin-1-yl-[3-(3-chlorophenyl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-2-yl]methanone
PubChem CID130380505
Molecular FormulaC16H16ClN3O2
Molecular Weight317.78 g/mol
Exact Mass317.09
IUPAC Nameazetidin-1-yl-[3-(3-chlorophenyl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-2-yl]methanone
SMILESO=C(c1nn2c(c1-c1cccc(Cl)c1)OCCC2)N1CCC1
InChIInChI=1S/C16H16ClN3O2/c17-12-5-1-4-11(10-12)13-14(15(21)19-6-2-7-19)18-20-8-3-9-22-16(13)20/h1,4-5,10H,2-3,6-9H2
InChIKeyCRKMXHLUZCJURN-UHFFFAOYSA-N
XLogP2.83
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.78
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of azetidin-1-yl-[3-(3-chlorophenyl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-2-yl]methanone?
The IUPAC name of azetidin-1-yl-[3-(3-chlorophenyl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-2-yl]methanone (CID 130380505) is azetidin-1-yl-[3-(3-chlorophenyl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-2-yl]methanone.
What is the SMILES notation for azetidin-1-yl-[3-(3-chlorophenyl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-2-yl]methanone?
The canonical SMILES for azetidin-1-yl-[3-(3-chlorophenyl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-2-yl]methanone is O=C(c1nn2c(c1-c1cccc(Cl)c1)OCCC2)N1CCC1.
What is the InChIKey of azetidin-1-yl-[3-(3-chlorophenyl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-2-yl]methanone?
The InChIKey is CRKMXHLUZCJURN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClN3O2/c17-12-5-1-4-11(10-12)13-14(15(21)19-6-2-7-19)18-20-8-3-9-22-16(13)20/h1,4-5,10H,2-3,6-9H2.
What are the key properties of azetidin-1-yl-[3-(3-chlorophenyl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-2-yl]methanone?
azetidin-1-yl-[3-(3-chlorophenyl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-2-yl]methanone has a molecular weight of 317.78 g/mol, XLogP of 2.83, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for azetidin-1-yl-[3-(3-chlorophenyl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-2-yl]methanone is sourced from PubChem (CID 130380505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).