2-(1H-pyrazol-4-yl)ethyl butanoate

C9H14N2O2 — CID 71862250

IUPAC2-(1H-pyrazol-4-yl)ethyl butanoate
SMILESCCCC(=O)OCCc1cn[nH]c1
InChIInChI=1S/C9H14N2O2/c1-2-3-9(12)13-5-4-8-6-10-11-7-8/h6-7H,2-5H2,1H3,(H,10,11)
InChIKeyPFMNHYURBMMUTR-UHFFFAOYSA-N
MW182.22 g/mol
LogP1.30
Rot. Bonds5

About 2-(1H-pyrazol-4-yl)ethyl butanoate

2-(1H-pyrazol-4-yl)ethyl butanoate (PubChem CID 71862250) has the molecular formula C9H14N2O2 and a molecular weight of 182.22 g/mol. Its IUPAC name is 2-(1H-pyrazol-4-yl)ethyl butanoate.

Molecular Properties

Compound Name2-(1H-pyrazol-4-yl)ethyl butanoate
PubChem CID71862250
Molecular FormulaC9H14N2O2
Molecular Weight182.22 g/mol
Exact Mass182.11
IUPAC Name2-(1H-pyrazol-4-yl)ethyl butanoate
SMILESCCCC(=O)OCCc1cn[nH]c1
InChIInChI=1S/C9H14N2O2/c1-2-3-9(12)13-5-4-8-6-10-11-7-8/h6-7H,2-5H2,1H3,(H,10,11)
InChIKeyPFMNHYURBMMUTR-UHFFFAOYSA-N
XLogP1.30
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.22
LogP ≤ 51.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(1H-pyrazol-4-yl)ethyl butanoate?
The IUPAC name of 2-(1H-pyrazol-4-yl)ethyl butanoate (CID 71862250) is 2-(1H-pyrazol-4-yl)ethyl butanoate.
What is the SMILES notation for 2-(1H-pyrazol-4-yl)ethyl butanoate?
The canonical SMILES for 2-(1H-pyrazol-4-yl)ethyl butanoate is CCCC(=O)OCCc1cn[nH]c1.
What is the InChIKey of 2-(1H-pyrazol-4-yl)ethyl butanoate?
The InChIKey is PFMNHYURBMMUTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2O2/c1-2-3-9(12)13-5-4-8-6-10-11-7-8/h6-7H,2-5H2,1H3,(H,10,11).
What are the key properties of 2-(1H-pyrazol-4-yl)ethyl butanoate?
2-(1H-pyrazol-4-yl)ethyl butanoate has a molecular weight of 182.22 g/mol, XLogP of 1.30, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1H-pyrazol-4-yl)ethyl butanoate is sourced from PubChem (CID 71862250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).