5-ethoxycarbonyl-1-methylpyrazole-3-carboxylic acid

C8H10N2O4 — CID 671237

IUPAC5-ethoxycarbonyl-1-methylpyrazole-3-carboxylic acid
SMILESCCOC(=O)c1cc(C(=O)O)nn1C
InChIInChI=1S/C8H10N2O4/c1-3-14-8(13)6-4-5(7(11)12)9-10(6)2/h4H,3H2,1-2H3,(H,11,12)
InChIKeyJLSQQJCFVRBJAS-UHFFFAOYSA-N
MW198.18 g/mol
LogP0.29
Rot. Bonds3

About 5-ethoxycarbonyl-1-methylpyrazole-3-carboxylic acid

5-ethoxycarbonyl-1-methylpyrazole-3-carboxylic acid (PubChem CID 671237) has the molecular formula C8H10N2O4 and a molecular weight of 198.18 g/mol. Its IUPAC name is 5-ethoxycarbonyl-1-methylpyrazole-3-carboxylic acid.

Molecular Properties

Compound Name5-ethoxycarbonyl-1-methylpyrazole-3-carboxylic acid
PubChem CID671237
Molecular FormulaC8H10N2O4
Molecular Weight198.18 g/mol
Exact Mass198.06
IUPAC Name5-ethoxycarbonyl-1-methylpyrazole-3-carboxylic acid
SMILESCCOC(=O)c1cc(C(=O)O)nn1C
InChIInChI=1S/C8H10N2O4/c1-3-14-8(13)6-4-5(7(11)12)9-10(6)2/h4H,3H2,1-2H3,(H,11,12)
InChIKeyJLSQQJCFVRBJAS-UHFFFAOYSA-N
XLogP0.29
TPSA81.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.18
LogP ≤ 50.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-ethoxycarbonyl-1-methylpyrazole-3-carboxylic acid?
The IUPAC name of 5-ethoxycarbonyl-1-methylpyrazole-3-carboxylic acid (CID 671237) is 5-ethoxycarbonyl-1-methylpyrazole-3-carboxylic acid.
What is the SMILES notation for 5-ethoxycarbonyl-1-methylpyrazole-3-carboxylic acid?
The canonical SMILES for 5-ethoxycarbonyl-1-methylpyrazole-3-carboxylic acid is CCOC(=O)c1cc(C(=O)O)nn1C.
What is the InChIKey of 5-ethoxycarbonyl-1-methylpyrazole-3-carboxylic acid?
The InChIKey is JLSQQJCFVRBJAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10N2O4/c1-3-14-8(13)6-4-5(7(11)12)9-10(6)2/h4H,3H2,1-2H3,(H,11,12).
What are the key properties of 5-ethoxycarbonyl-1-methylpyrazole-3-carboxylic acid?
5-ethoxycarbonyl-1-methylpyrazole-3-carboxylic acid has a molecular weight of 198.18 g/mol, XLogP of 0.29, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethoxycarbonyl-1-methylpyrazole-3-carboxylic acid is sourced from PubChem (CID 671237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).