3-(4-ethoxycarbonylpyrazol-1-yl)butanoic acid

C10H14N2O4 — CID 81498416

IUPAC3-(4-ethoxycarbonylpyrazol-1-yl)butanoic acid
SMILESCCOC(=O)c1cnn(C(C)CC(=O)O)c1
InChIInChI=1S/C10H14N2O4/c1-3-16-10(15)8-5-11-12(6-8)7(2)4-9(13)14/h5-7H,3-4H2,1-2H3,(H,13,14)
InChIKeyLSBJRXUWLWNRQJ-UHFFFAOYSA-N
MW226.23 g/mol
LogP1.10
Rot. Bonds5

About 3-(4-ethoxycarbonylpyrazol-1-yl)butanoic acid

3-(4-ethoxycarbonylpyrazol-1-yl)butanoic acid (PubChem CID 81498416) has the molecular formula C10H14N2O4 and a molecular weight of 226.23 g/mol. Its IUPAC name is 3-(4-ethoxycarbonylpyrazol-1-yl)butanoic acid.

Molecular Properties

Compound Name3-(4-ethoxycarbonylpyrazol-1-yl)butanoic acid
PubChem CID81498416
Molecular FormulaC10H14N2O4
Molecular Weight226.23 g/mol
Exact Mass226.10
IUPAC Name3-(4-ethoxycarbonylpyrazol-1-yl)butanoic acid
SMILESCCOC(=O)c1cnn(C(C)CC(=O)O)c1
InChIInChI=1S/C10H14N2O4/c1-3-16-10(15)8-5-11-12(6-8)7(2)4-9(13)14/h5-7H,3-4H2,1-2H3,(H,13,14)
InChIKeyLSBJRXUWLWNRQJ-UHFFFAOYSA-N
XLogP1.10
TPSA81.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.23
LogP ≤ 51.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(4-ethoxycarbonylpyrazol-1-yl)butanoic acid?
The IUPAC name of 3-(4-ethoxycarbonylpyrazol-1-yl)butanoic acid (CID 81498416) is 3-(4-ethoxycarbonylpyrazol-1-yl)butanoic acid.
What is the SMILES notation for 3-(4-ethoxycarbonylpyrazol-1-yl)butanoic acid?
The canonical SMILES for 3-(4-ethoxycarbonylpyrazol-1-yl)butanoic acid is CCOC(=O)c1cnn(C(C)CC(=O)O)c1.
What is the InChIKey of 3-(4-ethoxycarbonylpyrazol-1-yl)butanoic acid?
The InChIKey is LSBJRXUWLWNRQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N2O4/c1-3-16-10(15)8-5-11-12(6-8)7(2)4-9(13)14/h5-7H,3-4H2,1-2H3,(H,13,14).
What are the key properties of 3-(4-ethoxycarbonylpyrazol-1-yl)butanoic acid?
3-(4-ethoxycarbonylpyrazol-1-yl)butanoic acid has a molecular weight of 226.23 g/mol, XLogP of 1.10, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-ethoxycarbonylpyrazol-1-yl)butanoic acid is sourced from PubChem (CID 81498416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).