3-[(1,3-diethylpyrazol-5-yl)methyl]oxan-4-one

C13H20N2O2 — CID 106468863

IUPAC3-[(1,3-diethylpyrazol-5-yl)methyl]oxan-4-one
SMILESCCc1cc(CC2COCCC2=O)n(CC)n1
InChIInChI=1S/C13H20N2O2/c1-3-11-8-12(15(4-2)14-11)7-10-9-17-6-5-13(10)16/h8,10H,3-7,9H2,1-2H3
InChIKeyVQTFSJAEOZHYEL-UHFFFAOYSA-N
MW236.31 g/mol
LogP1.61
Rot. Bonds4

About 3-[(1,3-diethylpyrazol-5-yl)methyl]oxan-4-one

3-[(1,3-diethylpyrazol-5-yl)methyl]oxan-4-one (PubChem CID 106468863) has the molecular formula C13H20N2O2 and a molecular weight of 236.31 g/mol. Its IUPAC name is 3-[(1,3-diethylpyrazol-5-yl)methyl]oxan-4-one.

Molecular Properties

Compound Name3-[(1,3-diethylpyrazol-5-yl)methyl]oxan-4-one
PubChem CID106468863
Molecular FormulaC13H20N2O2
Molecular Weight236.31 g/mol
Exact Mass236.15
IUPAC Name3-[(1,3-diethylpyrazol-5-yl)methyl]oxan-4-one
SMILESCCc1cc(CC2COCCC2=O)n(CC)n1
InChIInChI=1S/C13H20N2O2/c1-3-11-8-12(15(4-2)14-11)7-10-9-17-6-5-13(10)16/h8,10H,3-7,9H2,1-2H3
InChIKeyVQTFSJAEOZHYEL-UHFFFAOYSA-N
XLogP1.61
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.31
LogP ≤ 51.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(1,3-diethylpyrazol-5-yl)methyl]oxan-4-one?
The IUPAC name of 3-[(1,3-diethylpyrazol-5-yl)methyl]oxan-4-one (CID 106468863) is 3-[(1,3-diethylpyrazol-5-yl)methyl]oxan-4-one.
What is the SMILES notation for 3-[(1,3-diethylpyrazol-5-yl)methyl]oxan-4-one?
The canonical SMILES for 3-[(1,3-diethylpyrazol-5-yl)methyl]oxan-4-one is CCc1cc(CC2COCCC2=O)n(CC)n1.
What is the InChIKey of 3-[(1,3-diethylpyrazol-5-yl)methyl]oxan-4-one?
The InChIKey is VQTFSJAEOZHYEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O2/c1-3-11-8-12(15(4-2)14-11)7-10-9-17-6-5-13(10)16/h8,10H,3-7,9H2,1-2H3.
What are the key properties of 3-[(1,3-diethylpyrazol-5-yl)methyl]oxan-4-one?
3-[(1,3-diethylpyrazol-5-yl)methyl]oxan-4-one has a molecular weight of 236.31 g/mol, XLogP of 1.61, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1,3-diethylpyrazol-5-yl)methyl]oxan-4-one is sourced from PubChem (CID 106468863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).