2-[2-(oxan-4-yl)-3-oxo-1H-pyrazol-5-yl]acetaldehyde

C10H14N2O3 — CID 83884958

IUPAC2-[2-(oxan-4-yl)-3-oxo-1H-pyrazol-5-yl]acetaldehyde
SMILESO=CCc1cc(=O)n(C2CCOCC2)[nH]1
InChIInChI=1S/C10H14N2O3/c13-4-1-8-7-10(14)12(11-8)9-2-5-15-6-3-9/h4,7,9,11H,1-3,5-6H2
InChIKeyCFKJHYVWSWCMMY-UHFFFAOYSA-N
MW210.23 g/mol
LogP0.27
Rot. Bonds3

About 2-[2-(oxan-4-yl)-3-oxo-1H-pyrazol-5-yl]acetaldehyde

2-[2-(oxan-4-yl)-3-oxo-1H-pyrazol-5-yl]acetaldehyde (PubChem CID 83884958) has the molecular formula C10H14N2O3 and a molecular weight of 210.23 g/mol. Its IUPAC name is 2-[2-(oxan-4-yl)-3-oxo-1H-pyrazol-5-yl]acetaldehyde.

Molecular Properties

Compound Name2-[2-(oxan-4-yl)-3-oxo-1H-pyrazol-5-yl]acetaldehyde
PubChem CID83884958
Molecular FormulaC10H14N2O3
Molecular Weight210.23 g/mol
Exact Mass210.10
IUPAC Name2-[2-(oxan-4-yl)-3-oxo-1H-pyrazol-5-yl]acetaldehyde
SMILESO=CCc1cc(=O)n(C2CCOCC2)[nH]1
InChIInChI=1S/C10H14N2O3/c13-4-1-8-7-10(14)12(11-8)9-2-5-15-6-3-9/h4,7,9,11H,1-3,5-6H2
InChIKeyCFKJHYVWSWCMMY-UHFFFAOYSA-N
XLogP0.27
TPSA64.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.23
LogP ≤ 50.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(oxan-4-yl)-3-oxo-1H-pyrazol-5-yl]acetaldehyde?
The IUPAC name of 2-[2-(oxan-4-yl)-3-oxo-1H-pyrazol-5-yl]acetaldehyde (CID 83884958) is 2-[2-(oxan-4-yl)-3-oxo-1H-pyrazol-5-yl]acetaldehyde.
What is the SMILES notation for 2-[2-(oxan-4-yl)-3-oxo-1H-pyrazol-5-yl]acetaldehyde?
The canonical SMILES for 2-[2-(oxan-4-yl)-3-oxo-1H-pyrazol-5-yl]acetaldehyde is O=CCc1cc(=O)n(C2CCOCC2)[nH]1.
What is the InChIKey of 2-[2-(oxan-4-yl)-3-oxo-1H-pyrazol-5-yl]acetaldehyde?
The InChIKey is CFKJHYVWSWCMMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N2O3/c13-4-1-8-7-10(14)12(11-8)9-2-5-15-6-3-9/h4,7,9,11H,1-3,5-6H2.
What are the key properties of 2-[2-(oxan-4-yl)-3-oxo-1H-pyrazol-5-yl]acetaldehyde?
2-[2-(oxan-4-yl)-3-oxo-1H-pyrazol-5-yl]acetaldehyde has a molecular weight of 210.23 g/mol, XLogP of 0.27, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(oxan-4-yl)-3-oxo-1H-pyrazol-5-yl]acetaldehyde is sourced from PubChem (CID 83884958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).