3-ethyl-1-(2-ethylpyrazol-3-yl)pent-2-en-1-one

C12H18N2O — CID 103458810

IUPAC3-ethyl-1-(2-ethylpyrazol-3-yl)pent-2-en-1-one
SMILESCCC(=CC(=O)c1ccnn1CC)CC
InChIInChI=1S/C12H18N2O/c1-4-10(5-2)9-12(15)11-7-8-13-14(11)6-3/h7-9H,4-6H2,1-3H3
InChIKeyIPZQQQJMFBPXJZ-UHFFFAOYSA-N
MW206.29 g/mol
LogP2.83
Rot. Bonds5

About 3-ethyl-1-(2-ethylpyrazol-3-yl)pent-2-en-1-one

3-ethyl-1-(2-ethylpyrazol-3-yl)pent-2-en-1-one (PubChem CID 103458810) has the molecular formula C12H18N2O and a molecular weight of 206.29 g/mol. Its IUPAC name is 3-ethyl-1-(2-ethylpyrazol-3-yl)pent-2-en-1-one.

Molecular Properties

Compound Name3-ethyl-1-(2-ethylpyrazol-3-yl)pent-2-en-1-one
PubChem CID103458810
Molecular FormulaC12H18N2O
Molecular Weight206.29 g/mol
Exact Mass206.14
IUPAC Name3-ethyl-1-(2-ethylpyrazol-3-yl)pent-2-en-1-one
SMILESCCC(=CC(=O)c1ccnn1CC)CC
InChIInChI=1S/C12H18N2O/c1-4-10(5-2)9-12(15)11-7-8-13-14(11)6-3/h7-9H,4-6H2,1-3H3
InChIKeyIPZQQQJMFBPXJZ-UHFFFAOYSA-N
XLogP2.83
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.29
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-1-(2-ethylpyrazol-3-yl)pent-2-en-1-one?
The IUPAC name of 3-ethyl-1-(2-ethylpyrazol-3-yl)pent-2-en-1-one (CID 103458810) is 3-ethyl-1-(2-ethylpyrazol-3-yl)pent-2-en-1-one.
What is the SMILES notation for 3-ethyl-1-(2-ethylpyrazol-3-yl)pent-2-en-1-one?
The canonical SMILES for 3-ethyl-1-(2-ethylpyrazol-3-yl)pent-2-en-1-one is CCC(=CC(=O)c1ccnn1CC)CC.
What is the InChIKey of 3-ethyl-1-(2-ethylpyrazol-3-yl)pent-2-en-1-one?
The InChIKey is IPZQQQJMFBPXJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O/c1-4-10(5-2)9-12(15)11-7-8-13-14(11)6-3/h7-9H,4-6H2,1-3H3.
What are the key properties of 3-ethyl-1-(2-ethylpyrazol-3-yl)pent-2-en-1-one?
3-ethyl-1-(2-ethylpyrazol-3-yl)pent-2-en-1-one has a molecular weight of 206.29 g/mol, XLogP of 2.83, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-1-(2-ethylpyrazol-3-yl)pent-2-en-1-one is sourced from PubChem (CID 103458810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).