1-[2-(oxan-4-yl)pyrazol-3-yl]propan-1-one

C11H16N2O2 — CID 134578335

IUPAC1-[2-(oxan-4-yl)pyrazol-3-yl]propan-1-one
SMILESCCC(=O)c1ccnn1C1CCOCC1
InChIInChI=1S/C11H16N2O2/c1-2-11(14)10-3-6-12-13(10)9-4-7-15-8-5-9/h3,6,9H,2,4-5,7-8H2,1H3
InChIKeyXVJXLANCKUKVBN-UHFFFAOYSA-N
MW208.26 g/mol
LogP1.83
Rot. Bonds3

About 1-[2-(oxan-4-yl)pyrazol-3-yl]propan-1-one

1-[2-(oxan-4-yl)pyrazol-3-yl]propan-1-one (PubChem CID 134578335) has the molecular formula C11H16N2O2 and a molecular weight of 208.26 g/mol. Its IUPAC name is 1-[2-(oxan-4-yl)pyrazol-3-yl]propan-1-one.

Molecular Properties

Compound Name1-[2-(oxan-4-yl)pyrazol-3-yl]propan-1-one
PubChem CID134578335
Molecular FormulaC11H16N2O2
Molecular Weight208.26 g/mol
Exact Mass208.12
IUPAC Name1-[2-(oxan-4-yl)pyrazol-3-yl]propan-1-one
SMILESCCC(=O)c1ccnn1C1CCOCC1
InChIInChI=1S/C11H16N2O2/c1-2-11(14)10-3-6-12-13(10)9-4-7-15-8-5-9/h3,6,9H,2,4-5,7-8H2,1H3
InChIKeyXVJXLANCKUKVBN-UHFFFAOYSA-N
XLogP1.83
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.26
LogP ≤ 51.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(oxan-4-yl)pyrazol-3-yl]propan-1-one?
The IUPAC name of 1-[2-(oxan-4-yl)pyrazol-3-yl]propan-1-one (CID 134578335) is 1-[2-(oxan-4-yl)pyrazol-3-yl]propan-1-one.
What is the SMILES notation for 1-[2-(oxan-4-yl)pyrazol-3-yl]propan-1-one?
The canonical SMILES for 1-[2-(oxan-4-yl)pyrazol-3-yl]propan-1-one is CCC(=O)c1ccnn1C1CCOCC1.
What is the InChIKey of 1-[2-(oxan-4-yl)pyrazol-3-yl]propan-1-one?
The InChIKey is XVJXLANCKUKVBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O2/c1-2-11(14)10-3-6-12-13(10)9-4-7-15-8-5-9/h3,6,9H,2,4-5,7-8H2,1H3.
What are the key properties of 1-[2-(oxan-4-yl)pyrazol-3-yl]propan-1-one?
1-[2-(oxan-4-yl)pyrazol-3-yl]propan-1-one has a molecular weight of 208.26 g/mol, XLogP of 1.83, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(oxan-4-yl)pyrazol-3-yl]propan-1-one is sourced from PubChem (CID 134578335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).