3-(2-ethoxy-2-oxoethoxy)-1-methylpyrazole-5-carboxylic acid

C9H12N2O5 — CID 18454449

IUPAC3-(2-ethoxy-2-oxoethoxy)-1-methylpyrazole-5-carboxylic acid
SMILESCCOC(=O)COc1cc(C(=O)O)n(C)n1
InChIInChI=1S/C9H12N2O5/c1-3-15-8(12)5-16-7-4-6(9(13)14)11(2)10-7/h4H,3,5H2,1-2H3,(H,13,14)
InChIKeyQSMZSZJRHMOROG-UHFFFAOYSA-N
MW228.20 g/mol
LogP0.06
Rot. Bonds5

About 3-(2-ethoxy-2-oxoethoxy)-1-methylpyrazole-5-carboxylic acid

3-(2-ethoxy-2-oxoethoxy)-1-methylpyrazole-5-carboxylic acid (PubChem CID 18454449) has the molecular formula C9H12N2O5 and a molecular weight of 228.20 g/mol. Its IUPAC name is 3-(2-ethoxy-2-oxoethoxy)-1-methylpyrazole-5-carboxylic acid.

Molecular Properties

Compound Name3-(2-ethoxy-2-oxoethoxy)-1-methylpyrazole-5-carboxylic acid
PubChem CID18454449
Molecular FormulaC9H12N2O5
Molecular Weight228.20 g/mol
Exact Mass228.07
IUPAC Name3-(2-ethoxy-2-oxoethoxy)-1-methylpyrazole-5-carboxylic acid
SMILESCCOC(=O)COc1cc(C(=O)O)n(C)n1
InChIInChI=1S/C9H12N2O5/c1-3-15-8(12)5-16-7-4-6(9(13)14)11(2)10-7/h4H,3,5H2,1-2H3,(H,13,14)
InChIKeyQSMZSZJRHMOROG-UHFFFAOYSA-N
XLogP0.06
TPSA90.65 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.20
LogP ≤ 50.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(2-ethoxy-2-oxoethoxy)-1-methylpyrazole-5-carboxylic acid?
The IUPAC name of 3-(2-ethoxy-2-oxoethoxy)-1-methylpyrazole-5-carboxylic acid (CID 18454449) is 3-(2-ethoxy-2-oxoethoxy)-1-methylpyrazole-5-carboxylic acid.
What is the SMILES notation for 3-(2-ethoxy-2-oxoethoxy)-1-methylpyrazole-5-carboxylic acid?
The canonical SMILES for 3-(2-ethoxy-2-oxoethoxy)-1-methylpyrazole-5-carboxylic acid is CCOC(=O)COc1cc(C(=O)O)n(C)n1.
What is the InChIKey of 3-(2-ethoxy-2-oxoethoxy)-1-methylpyrazole-5-carboxylic acid?
The InChIKey is QSMZSZJRHMOROG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O5/c1-3-15-8(12)5-16-7-4-6(9(13)14)11(2)10-7/h4H,3,5H2,1-2H3,(H,13,14).
What are the key properties of 3-(2-ethoxy-2-oxoethoxy)-1-methylpyrazole-5-carboxylic acid?
3-(2-ethoxy-2-oxoethoxy)-1-methylpyrazole-5-carboxylic acid has a molecular weight of 228.20 g/mol, XLogP of 0.06, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-ethoxy-2-oxoethoxy)-1-methylpyrazole-5-carboxylic acid is sourced from PubChem (CID 18454449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).