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

C10H14N2O3 — CID 83884959

IUPAC5-acetyl-2-(oxan-4-yl)-1H-pyrazol-3-one
SMILESCC(=O)c1cc(=O)n(C2CCOCC2)[nH]1
InChIInChI=1S/C10H14N2O3/c1-7(13)9-6-10(14)12(11-9)8-2-4-15-5-3-8/h6,8,11H,2-5H2,1H3
InChIKeyWJJONGPGBWCEOQ-UHFFFAOYSA-N
MW210.23 g/mol
LogP0.73
Rot. Bonds2

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

5-acetyl-2-(oxan-4-yl)-1H-pyrazol-3-one (PubChem CID 83884959) has the molecular formula C10H14N2O3 and a molecular weight of 210.23 g/mol. Its IUPAC name is 5-acetyl-2-(oxan-4-yl)-1H-pyrazol-3-one.

Molecular Properties

Compound Name5-acetyl-2-(oxan-4-yl)-1H-pyrazol-3-one
PubChem CID83884959
Molecular FormulaC10H14N2O3
Molecular Weight210.23 g/mol
Exact Mass210.10
IUPAC Name5-acetyl-2-(oxan-4-yl)-1H-pyrazol-3-one
SMILESCC(=O)c1cc(=O)n(C2CCOCC2)[nH]1
InChIInChI=1S/C10H14N2O3/c1-7(13)9-6-10(14)12(11-9)8-2-4-15-5-3-8/h6,8,11H,2-5H2,1H3
InChIKeyWJJONGPGBWCEOQ-UHFFFAOYSA-N
XLogP0.73
TPSA64.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.23
LogP ≤ 50.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-acetyl-2-(oxan-4-yl)-1H-pyrazol-3-one?
The IUPAC name of 5-acetyl-2-(oxan-4-yl)-1H-pyrazol-3-one (CID 83884959) is 5-acetyl-2-(oxan-4-yl)-1H-pyrazol-3-one.
What is the SMILES notation for 5-acetyl-2-(oxan-4-yl)-1H-pyrazol-3-one?
The canonical SMILES for 5-acetyl-2-(oxan-4-yl)-1H-pyrazol-3-one is CC(=O)c1cc(=O)n(C2CCOCC2)[nH]1.
What is the InChIKey of 5-acetyl-2-(oxan-4-yl)-1H-pyrazol-3-one?
The InChIKey is WJJONGPGBWCEOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N2O3/c1-7(13)9-6-10(14)12(11-9)8-2-4-15-5-3-8/h6,8,11H,2-5H2,1H3.
What are the key properties of 5-acetyl-2-(oxan-4-yl)-1H-pyrazol-3-one?
5-acetyl-2-(oxan-4-yl)-1H-pyrazol-3-one has a molecular weight of 210.23 g/mol, XLogP of 0.73, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-acetyl-2-(oxan-4-yl)-1H-pyrazol-3-one is sourced from PubChem (CID 83884959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).