3-ethyl-1-(1-ethyl-4-methoxypyrazol-5-yl)pent-2-en-1-one

C13H20N2O2 — CID 103458666

IUPAC3-ethyl-1-(1-ethyl-4-methoxypyrazol-5-yl)pent-2-en-1-one
SMILESCCC(=CC(=O)c1c(OC)cnn1CC)CC
InChIInChI=1S/C13H20N2O2/c1-5-10(6-2)8-11(16)13-12(17-4)9-14-15(13)7-3/h8-9H,5-7H2,1-4H3
InChIKeyBKZQFTFMIQWIKD-UHFFFAOYSA-N
MW236.31 g/mol
LogP2.84
Rot. Bonds6

About 3-ethyl-1-(1-ethyl-4-methoxypyrazol-5-yl)pent-2-en-1-one

3-ethyl-1-(1-ethyl-4-methoxypyrazol-5-yl)pent-2-en-1-one (PubChem CID 103458666) has the molecular formula C13H20N2O2 and a molecular weight of 236.31 g/mol. Its IUPAC name is 3-ethyl-1-(1-ethyl-4-methoxypyrazol-5-yl)pent-2-en-1-one.

Molecular Properties

Compound Name3-ethyl-1-(1-ethyl-4-methoxypyrazol-5-yl)pent-2-en-1-one
PubChem CID103458666
Molecular FormulaC13H20N2O2
Molecular Weight236.31 g/mol
Exact Mass236.15
IUPAC Name3-ethyl-1-(1-ethyl-4-methoxypyrazol-5-yl)pent-2-en-1-one
SMILESCCC(=CC(=O)c1c(OC)cnn1CC)CC
InChIInChI=1S/C13H20N2O2/c1-5-10(6-2)8-11(16)13-12(17-4)9-14-15(13)7-3/h8-9H,5-7H2,1-4H3
InChIKeyBKZQFTFMIQWIKD-UHFFFAOYSA-N
XLogP2.84
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.31
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-amino-1-(1-ethyl-4-methoxypyrazol-5-yl)-2-methylpropan-1-one
CID 114668718
2-ethoxy-1-(1-ethyl-4-methoxypyrazol-5-yl)-2-methylpropan-1-one
CID 114642639
2-ethoxy-1-(1-ethyl-4-methoxypyrazol-5-yl)propan-1-one
CID 114640294
(1-ethyl-4-methoxypyrazol-5-yl)-(1-methylimidazol-2-yl)methanone
CID 114641940
2-(tert-butylamino)-1-(1-ethyl-4-methoxypyrazol-5-yl)ethanone
CID 114670105
1-(1-ethyl-4-methoxypyrazol-5-yl)-2-pyridin-4-ylethanone
CID 114639766
(1-ethyl-4-methoxypyrazol-5-yl)-(1-methoxy-4-methylcyclohexyl)methanone
CID 114642771
(1-ethyl-4-methoxypyrazol-5-yl)-[4-(trifluoromethyl)cyclohexyl]methanone
CID 105133074
[4-(dimethylamino)phenyl]-(1-ethyl-4-methoxypyrazol-5-yl)methanone
CID 105132998
1-(1-ethyl-4-methoxypyrazol-5-yl)-2-(2,2,2-trifluoroethoxy)ethanone
CID 103214416
3-amino-1-(1-ethyl-4-methoxypyrazol-5-yl)-4,4-dimethylpentan-1-one
CID 114671046
3-amino-1-(1-ethyl-4-methoxypyrazol-5-yl)hexan-1-one
CID 114671018

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-1-(1-ethyl-4-methoxypyrazol-5-yl)pent-2-en-1-one?
The IUPAC name of 3-ethyl-1-(1-ethyl-4-methoxypyrazol-5-yl)pent-2-en-1-one (CID 103458666) is 3-ethyl-1-(1-ethyl-4-methoxypyrazol-5-yl)pent-2-en-1-one.
What is the SMILES notation for 3-ethyl-1-(1-ethyl-4-methoxypyrazol-5-yl)pent-2-en-1-one?
The canonical SMILES for 3-ethyl-1-(1-ethyl-4-methoxypyrazol-5-yl)pent-2-en-1-one is CCC(=CC(=O)c1c(OC)cnn1CC)CC.
What is the InChIKey of 3-ethyl-1-(1-ethyl-4-methoxypyrazol-5-yl)pent-2-en-1-one?
The InChIKey is BKZQFTFMIQWIKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O2/c1-5-10(6-2)8-11(16)13-12(17-4)9-14-15(13)7-3/h8-9H,5-7H2,1-4H3.
What are the key properties of 3-ethyl-1-(1-ethyl-4-methoxypyrazol-5-yl)pent-2-en-1-one?
3-ethyl-1-(1-ethyl-4-methoxypyrazol-5-yl)pent-2-en-1-one has a molecular weight of 236.31 g/mol, XLogP of 2.84, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-1-(1-ethyl-4-methoxypyrazol-5-yl)pent-2-en-1-one is sourced from PubChem (CID 103458666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).