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

C9H12N2O4 — CID 83885720

IUPAC2-(oxan-4-yl)-3-oxo-1H-pyrazole-5-carboxylic acid
SMILESO=C(O)c1cc(=O)n(C2CCOCC2)[nH]1
InChIInChI=1S/C9H12N2O4/c12-8-5-7(9(13)14)10-11(8)6-1-3-15-4-2-6/h5-6,10H,1-4H2,(H,13,14)
InChIKeyXYSHIBSTKLBDOS-UHFFFAOYSA-N
MW212.20 g/mol
LogP0.23
Rot. Bonds2

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

2-(oxan-4-yl)-3-oxo-1H-pyrazole-5-carboxylic acid (PubChem CID 83885720) has the molecular formula C9H12N2O4 and a molecular weight of 212.20 g/mol. Its IUPAC name is 2-(oxan-4-yl)-3-oxo-1H-pyrazole-5-carboxylic acid.

Molecular Properties

Compound Name2-(oxan-4-yl)-3-oxo-1H-pyrazole-5-carboxylic acid
PubChem CID83885720
Molecular FormulaC9H12N2O4
Molecular Weight212.20 g/mol
Exact Mass212.08
IUPAC Name2-(oxan-4-yl)-3-oxo-1H-pyrazole-5-carboxylic acid
SMILESO=C(O)c1cc(=O)n(C2CCOCC2)[nH]1
InChIInChI=1S/C9H12N2O4/c12-8-5-7(9(13)14)10-11(8)6-1-3-15-4-2-6/h5-6,10H,1-4H2,(H,13,14)
InChIKeyXYSHIBSTKLBDOS-UHFFFAOYSA-N
XLogP0.23
TPSA84.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.20
LogP ≤ 50.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

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

Launch Full Analysis

Related Compounds

2-(2-morpholin-4-ylethyl)-3-oxo-1H-pyrazole-5-carboxylic acid
CID 18765276

Frequently Asked Questions

What is the IUPAC name of 2-(oxan-4-yl)-3-oxo-1H-pyrazole-5-carboxylic acid?
The IUPAC name of 2-(oxan-4-yl)-3-oxo-1H-pyrazole-5-carboxylic acid (CID 83885720) is 2-(oxan-4-yl)-3-oxo-1H-pyrazole-5-carboxylic acid.
What is the SMILES notation for 2-(oxan-4-yl)-3-oxo-1H-pyrazole-5-carboxylic acid?
The canonical SMILES for 2-(oxan-4-yl)-3-oxo-1H-pyrazole-5-carboxylic acid is O=C(O)c1cc(=O)n(C2CCOCC2)[nH]1.
What is the InChIKey of 2-(oxan-4-yl)-3-oxo-1H-pyrazole-5-carboxylic acid?
The InChIKey is XYSHIBSTKLBDOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O4/c12-8-5-7(9(13)14)10-11(8)6-1-3-15-4-2-6/h5-6,10H,1-4H2,(H,13,14).
What are the key properties of 2-(oxan-4-yl)-3-oxo-1H-pyrazole-5-carboxylic acid?
2-(oxan-4-yl)-3-oxo-1H-pyrazole-5-carboxylic acid has a molecular weight of 212.20 g/mol, XLogP of 0.23, 2 rotatable bonds, 2 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-carboxylic acid is sourced from PubChem (CID 83885720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).