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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Related Compounds

3-[(1,3-diethylpyrazol-5-yl)methyl]pyrrolidin-2-one
CID 104679348
3-[(1-pentan-3-ylpyrazol-3-yl)methyl]oxan-4-one
CID 106468639
4-[(1,3-diethylpyrazol-5-yl)methyl]-2,6-dimethylpiperidine
CID 114272276
1-[4-[(1,3-diethylpyrazol-5-yl)methyl]morpholin-3-yl]-N-methylmethanamine
CID 83099735
2-[(1,3-diethylpyrazol-5-yl)methyl]cyclohexane-1-carboxylic acid
CID 81008075
1-[2-[(1,3-diethylpyrazol-5-yl)methyl]cyclobutyl]-N-methylmethanamine
CID 81016860
2-[(1,3-diethylpyrazol-5-yl)methyl]-4,4-dimethylcyclohexan-1-amine
CID 81013040
2-(3,5-diethylpyrazol-1-yl)-1-(oxolan-3-yl)ethanone
CID 104751613
N-[[2-[(1,3-diethylpyrazol-5-yl)methyl]cyclobutyl]methyl]ethanamine
CID 81018330
3-[(4-fluoro-2-methylphenyl)methyl]oxan-4-one
CID 106468791
N-[[2-[(1,3-diethylpyrazol-5-yl)methyl]cyclobutyl]methyl]cyclopropanamine
CID 81017024
1-[(1,3-diethylpyrazol-5-yl)methyl]-3,5-diethylpyrazole
CID 82699372

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).