(5-ethoxy-1H-pyrazol-4-yl) butanoate

C9H14N2O3 — CID 91022164

IUPAC(5-ethoxy-1H-pyrazol-4-yl) butanoate
SMILESCCCC(=O)Oc1cn[nH]c1OCC
InChIInChI=1S/C9H14N2O3/c1-3-5-8(12)14-7-6-10-11-9(7)13-4-2/h6H,3-5H2,1-2H3,(H,10,11)
InChIKeyRMVDEUMHPDACKT-UHFFFAOYSA-N
MW198.22 g/mol
LogP1.51
Rot. Bonds5

About (5-ethoxy-1H-pyrazol-4-yl) butanoate

(5-ethoxy-1H-pyrazol-4-yl) butanoate (PubChem CID 91022164) has the molecular formula C9H14N2O3 and a molecular weight of 198.22 g/mol. Its IUPAC name is (5-ethoxy-1H-pyrazol-4-yl) butanoate.

Molecular Properties

Compound Name(5-ethoxy-1H-pyrazol-4-yl) butanoate
PubChem CID91022164
Molecular FormulaC9H14N2O3
Molecular Weight198.22 g/mol
Exact Mass198.10
IUPAC Name(5-ethoxy-1H-pyrazol-4-yl) butanoate
SMILESCCCC(=O)Oc1cn[nH]c1OCC
InChIInChI=1S/C9H14N2O3/c1-3-5-8(12)14-7-6-10-11-9(7)13-4-2/h6H,3-5H2,1-2H3,(H,10,11)
InChIKeyRMVDEUMHPDACKT-UHFFFAOYSA-N
XLogP1.51
TPSA64.21 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.22
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (5-ethoxy-1H-pyrazol-4-yl) butanoate?
The IUPAC name of (5-ethoxy-1H-pyrazol-4-yl) butanoate (CID 91022164) is (5-ethoxy-1H-pyrazol-4-yl) butanoate.
What is the SMILES notation for (5-ethoxy-1H-pyrazol-4-yl) butanoate?
The canonical SMILES for (5-ethoxy-1H-pyrazol-4-yl) butanoate is CCCC(=O)Oc1cn[nH]c1OCC.
What is the InChIKey of (5-ethoxy-1H-pyrazol-4-yl) butanoate?
The InChIKey is RMVDEUMHPDACKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2O3/c1-3-5-8(12)14-7-6-10-11-9(7)13-4-2/h6H,3-5H2,1-2H3,(H,10,11).
What are the key properties of (5-ethoxy-1H-pyrazol-4-yl) butanoate?
(5-ethoxy-1H-pyrazol-4-yl) butanoate has a molecular weight of 198.22 g/mol, XLogP of 1.51, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5-ethoxy-1H-pyrazol-4-yl) butanoate is sourced from PubChem (CID 91022164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).