2-(oxan-4-yl)-5-(2-oxopropyl)-1H-pyrazol-3-one

C11H16N2O3 — CID 83891673

IUPAC2-(oxan-4-yl)-5-(2-oxopropyl)-1H-pyrazol-3-one
SMILESCC(=O)Cc1cc(=O)n(C2CCOCC2)[nH]1
InChIInChI=1S/C11H16N2O3/c1-8(14)6-9-7-11(15)13(12-9)10-2-4-16-5-3-10/h7,10,12H,2-6H2,1H3
InChIKeyGSBUJUATJRNDLB-UHFFFAOYSA-N
MW224.26 g/mol
LogP0.66
Rot. Bonds3

About 2-(oxan-4-yl)-5-(2-oxopropyl)-1H-pyrazol-3-one

2-(oxan-4-yl)-5-(2-oxopropyl)-1H-pyrazol-3-one (PubChem CID 83891673) has the molecular formula C11H16N2O3 and a molecular weight of 224.26 g/mol. Its IUPAC name is 2-(oxan-4-yl)-5-(2-oxopropyl)-1H-pyrazol-3-one.

Molecular Properties

Compound Name2-(oxan-4-yl)-5-(2-oxopropyl)-1H-pyrazol-3-one
PubChem CID83891673
Molecular FormulaC11H16N2O3
Molecular Weight224.26 g/mol
Exact Mass224.12
IUPAC Name2-(oxan-4-yl)-5-(2-oxopropyl)-1H-pyrazol-3-one
SMILESCC(=O)Cc1cc(=O)n(C2CCOCC2)[nH]1
InChIInChI=1S/C11H16N2O3/c1-8(14)6-9-7-11(15)13(12-9)10-2-4-16-5-3-10/h7,10,12H,2-6H2,1H3
InChIKeyGSBUJUATJRNDLB-UHFFFAOYSA-N
XLogP0.66
TPSA64.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.26
LogP ≤ 50.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(oxan-4-yl)-5-(2-oxopropyl)-1H-pyrazol-3-one?
The IUPAC name of 2-(oxan-4-yl)-5-(2-oxopropyl)-1H-pyrazol-3-one (CID 83891673) is 2-(oxan-4-yl)-5-(2-oxopropyl)-1H-pyrazol-3-one.
What is the SMILES notation for 2-(oxan-4-yl)-5-(2-oxopropyl)-1H-pyrazol-3-one?
The canonical SMILES for 2-(oxan-4-yl)-5-(2-oxopropyl)-1H-pyrazol-3-one is CC(=O)Cc1cc(=O)n(C2CCOCC2)[nH]1.
What is the InChIKey of 2-(oxan-4-yl)-5-(2-oxopropyl)-1H-pyrazol-3-one?
The InChIKey is GSBUJUATJRNDLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O3/c1-8(14)6-9-7-11(15)13(12-9)10-2-4-16-5-3-10/h7,10,12H,2-6H2,1H3.
What are the key properties of 2-(oxan-4-yl)-5-(2-oxopropyl)-1H-pyrazol-3-one?
2-(oxan-4-yl)-5-(2-oxopropyl)-1H-pyrazol-3-one has a molecular weight of 224.26 g/mol, XLogP of 0.66, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(oxan-4-yl)-5-(2-oxopropyl)-1H-pyrazol-3-one is sourced from PubChem (CID 83891673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).