2-ethoxy-2-(1H-pyrazol-4-yl)propanoic acid

C8H12N2O3 — CID 84659496

IUPAC2-ethoxy-2-(1H-pyrazol-4-yl)propanoic acid
SMILESCCOC(C)(C(=O)O)c1cn[nH]c1
InChIInChI=1S/C8H12N2O3/c1-3-13-8(2,7(11)12)6-4-9-10-5-6/h4-5H,3H2,1-2H3,(H,9,10)(H,11,12)
InChIKeyQYJSINNCNCOLCG-UHFFFAOYSA-N
MW184.19 g/mol
LogP0.75
Rot. Bonds4

About 2-ethoxy-2-(1H-pyrazol-4-yl)propanoic acid

2-ethoxy-2-(1H-pyrazol-4-yl)propanoic acid (PubChem CID 84659496) has the molecular formula C8H12N2O3 and a molecular weight of 184.19 g/mol. Its IUPAC name is 2-ethoxy-2-(1H-pyrazol-4-yl)propanoic acid.

Molecular Properties

Compound Name2-ethoxy-2-(1H-pyrazol-4-yl)propanoic acid
PubChem CID84659496
Molecular FormulaC8H12N2O3
Molecular Weight184.19 g/mol
Exact Mass184.08
IUPAC Name2-ethoxy-2-(1H-pyrazol-4-yl)propanoic acid
SMILESCCOC(C)(C(=O)O)c1cn[nH]c1
InChIInChI=1S/C8H12N2O3/c1-3-13-8(2,7(11)12)6-4-9-10-5-6/h4-5H,3H2,1-2H3,(H,9,10)(H,11,12)
InChIKeyQYJSINNCNCOLCG-UHFFFAOYSA-N
XLogP0.75
TPSA75.21 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.19
LogP ≤ 50.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-ethoxy-2-(1H-pyrazol-4-yl)propanoic acid?
The IUPAC name of 2-ethoxy-2-(1H-pyrazol-4-yl)propanoic acid (CID 84659496) is 2-ethoxy-2-(1H-pyrazol-4-yl)propanoic acid.
What is the SMILES notation for 2-ethoxy-2-(1H-pyrazol-4-yl)propanoic acid?
The canonical SMILES for 2-ethoxy-2-(1H-pyrazol-4-yl)propanoic acid is CCOC(C)(C(=O)O)c1cn[nH]c1.
What is the InChIKey of 2-ethoxy-2-(1H-pyrazol-4-yl)propanoic acid?
The InChIKey is QYJSINNCNCOLCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N2O3/c1-3-13-8(2,7(11)12)6-4-9-10-5-6/h4-5H,3H2,1-2H3,(H,9,10)(H,11,12).
What are the key properties of 2-ethoxy-2-(1H-pyrazol-4-yl)propanoic acid?
2-ethoxy-2-(1H-pyrazol-4-yl)propanoic acid has a molecular weight of 184.19 g/mol, XLogP of 0.75, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxy-2-(1H-pyrazol-4-yl)propanoic acid is sourced from PubChem (CID 84659496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).