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

C11H16N2O3 — CID 121212806

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC5-ethyl-3-(oxan-4-yl)-1H-pyrazole-4-carboxylic acid
SMILESCCc1[nH]nc(C2CCOCC2)c1C(=O)O
InChIInChI=1S/C11H16N2O3/c1-2-8-9(11(14)15)10(13-12-8)7-3-5-16-6-4-7/h7H,2-6H2,1H3,(H,12,13)(H,14,15)
InChIKeyKPJSEEZESCRINV-UHFFFAOYSA-N
MW224.26 g/mol
LogP1.56
Rot. Bonds3

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

5-ethyl-3-(oxan-4-yl)-1H-pyrazole-4-carboxylic acid (PubChem CID 121212806) has the molecular formula C11H16N2O3 and a molecular weight of 224.26 g/mol. Its IUPAC name is 5-ethyl-3-(oxan-4-yl)-1H-pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name5-ethyl-3-(oxan-4-yl)-1H-pyrazole-4-carboxylic acid
PubChem CID121212806
Molecular FormulaC11H16N2O3
Molecular Weight224.26 g/mol
Exact Mass224.12
IUPAC Name5-ethyl-3-(oxan-4-yl)-1H-pyrazole-4-carboxylic acid
SMILESCCc1[nH]nc(C2CCOCC2)c1C(=O)O
InChIInChI=1S/C11H16N2O3/c1-2-8-9(11(14)15)10(13-12-8)7-3-5-16-6-4-7/h7H,2-6H2,1H3,(H,12,13)(H,14,15)
InChIKeyKPJSEEZESCRINV-UHFFFAOYSA-N
XLogP1.56
TPSA75.21 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.26
LogP ≤ 51.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-ethyl-3-(oxan-4-yl)-1H-pyrazole-4-carboxylic acid?
The IUPAC name of 5-ethyl-3-(oxan-4-yl)-1H-pyrazole-4-carboxylic acid (CID 121212806) is 5-ethyl-3-(oxan-4-yl)-1H-pyrazole-4-carboxylic acid.
What is the SMILES notation for 5-ethyl-3-(oxan-4-yl)-1H-pyrazole-4-carboxylic acid?
The canonical SMILES for 5-ethyl-3-(oxan-4-yl)-1H-pyrazole-4-carboxylic acid is CCc1[nH]nc(C2CCOCC2)c1C(=O)O.
What is the InChIKey of 5-ethyl-3-(oxan-4-yl)-1H-pyrazole-4-carboxylic acid?
The InChIKey is KPJSEEZESCRINV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O3/c1-2-8-9(11(14)15)10(13-12-8)7-3-5-16-6-4-7/h7H,2-6H2,1H3,(H,12,13)(H,14,15).
What are the key properties of 5-ethyl-3-(oxan-4-yl)-1H-pyrazole-4-carboxylic acid?
5-ethyl-3-(oxan-4-yl)-1H-pyrazole-4-carboxylic acid has a molecular weight of 224.26 g/mol, XLogP of 1.56, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-3-(oxan-4-yl)-1H-pyrazole-4-carboxylic acid is sourced from PubChem (CID 121212806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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