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

C11H18N2O2 — CID 164715761

IUPAC2-(oxan-4-yl)-5-propan-2-yl-1H-pyrazol-3-one
SMILESCC(C)c1cc(=O)n(C2CCOCC2)[nH]1
InChIInChI=1S/C11H18N2O2/c1-8(2)10-7-11(14)13(12-10)9-3-5-15-6-4-9/h7-9,12H,3-6H2,1-2H3
InChIKeyVPXMVOZSPOUJSD-UHFFFAOYSA-N
MW210.28 g/mol
LogP1.65
Rot. Bonds2

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

2-(oxan-4-yl)-5-propan-2-yl-1H-pyrazol-3-one (PubChem CID 164715761) has the molecular formula C11H18N2O2 and a molecular weight of 210.28 g/mol. Its IUPAC name is 2-(oxan-4-yl)-5-propan-2-yl-1H-pyrazol-3-one.

Molecular Properties

Compound Name2-(oxan-4-yl)-5-propan-2-yl-1H-pyrazol-3-one
PubChem CID164715761
Molecular FormulaC11H18N2O2
Molecular Weight210.28 g/mol
Exact Mass210.14
IUPAC Name2-(oxan-4-yl)-5-propan-2-yl-1H-pyrazol-3-one
SMILESCC(C)c1cc(=O)n(C2CCOCC2)[nH]1
InChIInChI=1S/C11H18N2O2/c1-8(2)10-7-11(14)13(12-10)9-3-5-15-6-4-9/h7-9,12H,3-6H2,1-2H3
InChIKeyVPXMVOZSPOUJSD-UHFFFAOYSA-N
XLogP1.65
TPSA47.02 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.28
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(oxan-4-yl)-5-propan-2-yl-1H-pyrazol-3-one?
The IUPAC name of 2-(oxan-4-yl)-5-propan-2-yl-1H-pyrazol-3-one (CID 164715761) is 2-(oxan-4-yl)-5-propan-2-yl-1H-pyrazol-3-one.
What is the SMILES notation for 2-(oxan-4-yl)-5-propan-2-yl-1H-pyrazol-3-one?
The canonical SMILES for 2-(oxan-4-yl)-5-propan-2-yl-1H-pyrazol-3-one is CC(C)c1cc(=O)n(C2CCOCC2)[nH]1.
What is the InChIKey of 2-(oxan-4-yl)-5-propan-2-yl-1H-pyrazol-3-one?
The InChIKey is VPXMVOZSPOUJSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2O2/c1-8(2)10-7-11(14)13(12-10)9-3-5-15-6-4-9/h7-9,12H,3-6H2,1-2H3.
What are the key properties of 2-(oxan-4-yl)-5-propan-2-yl-1H-pyrazol-3-one?
2-(oxan-4-yl)-5-propan-2-yl-1H-pyrazol-3-one has a molecular weight of 210.28 g/mol, XLogP of 1.65, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(oxan-4-yl)-5-propan-2-yl-1H-pyrazol-3-one is sourced from PubChem (CID 164715761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).