2-(oxan-4-yl)-3-oxo-1H-pyrazole-5-carbaldehyde

C9H12N2O3 — CID 83879764

IUPAC2-(oxan-4-yl)-3-oxo-1H-pyrazole-5-carbaldehyde
SMILESO=Cc1cc(=O)n(C2CCOCC2)[nH]1
InChIInChI=1S/C9H12N2O3/c12-6-7-5-9(13)11(10-7)8-1-3-14-4-2-8/h5-6,8,10H,1-4H2
InChIKeyAVSHOVUWNZDWHK-UHFFFAOYSA-N
MW196.21 g/mol
LogP0.34
Rot. Bonds2

About 2-(oxan-4-yl)-3-oxo-1H-pyrazole-5-carbaldehyde

2-(oxan-4-yl)-3-oxo-1H-pyrazole-5-carbaldehyde (PubChem CID 83879764) has the molecular formula C9H12N2O3 and a molecular weight of 196.21 g/mol. Its IUPAC name is 2-(oxan-4-yl)-3-oxo-1H-pyrazole-5-carbaldehyde.

Molecular Properties

Compound Name2-(oxan-4-yl)-3-oxo-1H-pyrazole-5-carbaldehyde
PubChem CID83879764
Molecular FormulaC9H12N2O3
Molecular Weight196.21 g/mol
Exact Mass196.08
IUPAC Name2-(oxan-4-yl)-3-oxo-1H-pyrazole-5-carbaldehyde
SMILESO=Cc1cc(=O)n(C2CCOCC2)[nH]1
InChIInChI=1S/C9H12N2O3/c12-6-7-5-9(13)11(10-7)8-1-3-14-4-2-8/h5-6,8,10H,1-4H2
InChIKeyAVSHOVUWNZDWHK-UHFFFAOYSA-N
XLogP0.34
TPSA64.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.21
LogP ≤ 50.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-(oxan-4-yl)-3-oxo-1H-pyrazole-5-carbaldehyde with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(oxan-4-yl)-3-oxo-1H-pyrazole-5-carbaldehyde?
The IUPAC name of 2-(oxan-4-yl)-3-oxo-1H-pyrazole-5-carbaldehyde (CID 83879764) is 2-(oxan-4-yl)-3-oxo-1H-pyrazole-5-carbaldehyde.
What is the SMILES notation for 2-(oxan-4-yl)-3-oxo-1H-pyrazole-5-carbaldehyde?
The canonical SMILES for 2-(oxan-4-yl)-3-oxo-1H-pyrazole-5-carbaldehyde is O=Cc1cc(=O)n(C2CCOCC2)[nH]1.
What is the InChIKey of 2-(oxan-4-yl)-3-oxo-1H-pyrazole-5-carbaldehyde?
The InChIKey is AVSHOVUWNZDWHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O3/c12-6-7-5-9(13)11(10-7)8-1-3-14-4-2-8/h5-6,8,10H,1-4H2.
What are the key properties of 2-(oxan-4-yl)-3-oxo-1H-pyrazole-5-carbaldehyde?
2-(oxan-4-yl)-3-oxo-1H-pyrazole-5-carbaldehyde has a molecular weight of 196.21 g/mol, XLogP of 0.34, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(oxan-4-yl)-3-oxo-1H-pyrazole-5-carbaldehyde is sourced from PubChem (CID 83879764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).