2-(3-ethoxycarbonylpyrazol-1-yl)-2-methylpropanoic acid

C10H14N2O4 — CID 122171661

IUPAC2-(3-ethoxycarbonylpyrazol-1-yl)-2-methylpropanoic acid
SMILESCCOC(=O)c1ccn(C(C)(C)C(=O)O)n1
InChIInChI=1S/C10H14N2O4/c1-4-16-8(13)7-5-6-12(11-7)10(2,3)9(14)15/h5-6H,4H2,1-3H3,(H,14,15)
InChIKeyJXTIPYINKZHADZ-UHFFFAOYSA-N
MW226.23 g/mol
LogP0.88
Rot. Bonds4

About 2-(3-ethoxycarbonylpyrazol-1-yl)-2-methylpropanoic acid

2-(3-ethoxycarbonylpyrazol-1-yl)-2-methylpropanoic acid (PubChem CID 122171661) has the molecular formula C10H14N2O4 and a molecular weight of 226.23 g/mol. Its IUPAC name is 2-(3-ethoxycarbonylpyrazol-1-yl)-2-methylpropanoic acid.

Molecular Properties

Compound Name2-(3-ethoxycarbonylpyrazol-1-yl)-2-methylpropanoic acid
PubChem CID122171661
Molecular FormulaC10H14N2O4
Molecular Weight226.23 g/mol
Exact Mass226.10
IUPAC Name2-(3-ethoxycarbonylpyrazol-1-yl)-2-methylpropanoic acid
SMILESCCOC(=O)c1ccn(C(C)(C)C(=O)O)n1
InChIInChI=1S/C10H14N2O4/c1-4-16-8(13)7-5-6-12(11-7)10(2,3)9(14)15/h5-6H,4H2,1-3H3,(H,14,15)
InChIKeyJXTIPYINKZHADZ-UHFFFAOYSA-N
XLogP0.88
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 ≤ 50.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(3-ethoxycarbonylpyrazol-1-yl)-2-methylpropanoic acid?
The IUPAC name of 2-(3-ethoxycarbonylpyrazol-1-yl)-2-methylpropanoic acid (CID 122171661) is 2-(3-ethoxycarbonylpyrazol-1-yl)-2-methylpropanoic acid.
What is the SMILES notation for 2-(3-ethoxycarbonylpyrazol-1-yl)-2-methylpropanoic acid?
The canonical SMILES for 2-(3-ethoxycarbonylpyrazol-1-yl)-2-methylpropanoic acid is CCOC(=O)c1ccn(C(C)(C)C(=O)O)n1.
What is the InChIKey of 2-(3-ethoxycarbonylpyrazol-1-yl)-2-methylpropanoic acid?
The InChIKey is JXTIPYINKZHADZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N2O4/c1-4-16-8(13)7-5-6-12(11-7)10(2,3)9(14)15/h5-6H,4H2,1-3H3,(H,14,15).
What are the key properties of 2-(3-ethoxycarbonylpyrazol-1-yl)-2-methylpropanoic acid?
2-(3-ethoxycarbonylpyrazol-1-yl)-2-methylpropanoic acid has a molecular weight of 226.23 g/mol, XLogP of 0.88, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-ethoxycarbonylpyrazol-1-yl)-2-methylpropanoic acid is sourced from PubChem (CID 122171661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).