2-(2-ethoxy-2-oxoethyl)-4,5-dimethylpyrazole-3-carboxylic acid

C10H14N2O4 — CID 170618786

IUPAC2-(2-ethoxy-2-oxoethyl)-4,5-dimethylpyrazole-3-carboxylic acid
SMILESCCOC(=O)Cn1nc(C)c(C)c1C(=O)O
InChIInChI=1S/C10H14N2O4/c1-4-16-8(13)5-12-9(10(14)15)6(2)7(3)11-12/h4-5H2,1-3H3,(H,14,15)
InChIKeyLYNOXXNBDBYCCZ-UHFFFAOYSA-N
MW226.23 g/mol
LogP0.76
Rot. Bonds4

About 2-(2-ethoxy-2-oxoethyl)-4,5-dimethylpyrazole-3-carboxylic acid

2-(2-ethoxy-2-oxoethyl)-4,5-dimethylpyrazole-3-carboxylic acid (PubChem CID 170618786) has the molecular formula C10H14N2O4 and a molecular weight of 226.23 g/mol. Its IUPAC name is 2-(2-ethoxy-2-oxoethyl)-4,5-dimethylpyrazole-3-carboxylic acid.

Molecular Properties

Compound Name2-(2-ethoxy-2-oxoethyl)-4,5-dimethylpyrazole-3-carboxylic acid
PubChem CID170618786
Molecular FormulaC10H14N2O4
Molecular Weight226.23 g/mol
Exact Mass226.10
IUPAC Name2-(2-ethoxy-2-oxoethyl)-4,5-dimethylpyrazole-3-carboxylic acid
SMILESCCOC(=O)Cn1nc(C)c(C)c1C(=O)O
InChIInChI=1S/C10H14N2O4/c1-4-16-8(13)5-12-9(10(14)15)6(2)7(3)11-12/h4-5H2,1-3H3,(H,14,15)
InChIKeyLYNOXXNBDBYCCZ-UHFFFAOYSA-N
XLogP0.76
TPSA81.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.23
LogP ≤ 50.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(2-ethoxy-2-oxoethyl)-4,5-dimethylpyrazole-3-carboxylic acid?
The IUPAC name of 2-(2-ethoxy-2-oxoethyl)-4,5-dimethylpyrazole-3-carboxylic acid (CID 170618786) is 2-(2-ethoxy-2-oxoethyl)-4,5-dimethylpyrazole-3-carboxylic acid.
What is the SMILES notation for 2-(2-ethoxy-2-oxoethyl)-4,5-dimethylpyrazole-3-carboxylic acid?
The canonical SMILES for 2-(2-ethoxy-2-oxoethyl)-4,5-dimethylpyrazole-3-carboxylic acid is CCOC(=O)Cn1nc(C)c(C)c1C(=O)O.
What is the InChIKey of 2-(2-ethoxy-2-oxoethyl)-4,5-dimethylpyrazole-3-carboxylic acid?
The InChIKey is LYNOXXNBDBYCCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N2O4/c1-4-16-8(13)5-12-9(10(14)15)6(2)7(3)11-12/h4-5H2,1-3H3,(H,14,15).
What are the key properties of 2-(2-ethoxy-2-oxoethyl)-4,5-dimethylpyrazole-3-carboxylic acid?
2-(2-ethoxy-2-oxoethyl)-4,5-dimethylpyrazole-3-carboxylic acid has a molecular weight of 226.23 g/mol, XLogP of 0.76, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-ethoxy-2-oxoethyl)-4,5-dimethylpyrazole-3-carboxylic acid is sourced from PubChem (CID 170618786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).