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

C11H16N2O — CID 103458627

IUPAC3-ethyl-1-(1-methylpyrazol-4-yl)pent-2-en-1-one
SMILESCCC(=CC(=O)c1cnn(C)c1)CC
InChIInChI=1S/C11H16N2O/c1-4-9(5-2)6-11(14)10-7-12-13(3)8-10/h6-8H,4-5H2,1-3H3
InChIKeyZQCQRSIIEKLQSJ-UHFFFAOYSA-N
MW192.26 g/mol
LogP2.35
Rot. Bonds4

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

3-ethyl-1-(1-methylpyrazol-4-yl)pent-2-en-1-one (PubChem CID 103458627) has the molecular formula C11H16N2O and a molecular weight of 192.26 g/mol. Its IUPAC name is 3-ethyl-1-(1-methylpyrazol-4-yl)pent-2-en-1-one.

Molecular Properties

Compound Name3-ethyl-1-(1-methylpyrazol-4-yl)pent-2-en-1-one
PubChem CID103458627
Molecular FormulaC11H16N2O
Molecular Weight192.26 g/mol
Exact Mass192.13
IUPAC Name3-ethyl-1-(1-methylpyrazol-4-yl)pent-2-en-1-one
SMILESCCC(=CC(=O)c1cnn(C)c1)CC
InChIInChI=1S/C11H16N2O/c1-4-9(5-2)6-11(14)10-7-12-13(3)8-10/h6-8H,4-5H2,1-3H3
InChIKeyZQCQRSIIEKLQSJ-UHFFFAOYSA-N
XLogP2.35
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.26
LogP ≤ 52.35
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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Related Compounds

4-but-1-en-2-yl-1-methylpyrazole
CID 89160989
1-methylpyrazole-4-carboxylate
CID 6979031
N-ethyl-N,1-dimethylpyrazole-4-carboxamide;hydrochloride
CID 130678775
fluoromethane;1-methylpyrazole-4-carboxamide
CID 158051819
2-methoxy-1-(1-methylpyrazol-4-yl)butan-1-one
CID 116707258
3-amino-1-(1-methylpyrazol-4-yl)propan-1-one
CID 82416925
1-(1-methylpyrazol-4-yl)but-3-yn-1-one
CID 65195300
2-(methylamino)-1-(1-methylpyrazol-4-yl)ethanone
CID 82595196
(E)-3-(1-methylpyrazol-3-yl)-1-(1-methylpyrazol-4-yl)prop-2-en-1-one
CID 19543302
(3-ethyl-1-methylpyrazol-4-yl)-(1-methylpyrazol-4-yl)methanone
CID 102811630
2-(4-ethylphenyl)-1-(1-methylpyrazol-4-yl)ethanone
CID 65195914
2-methyl-1-(1-methylpyrazol-4-yl)prop-2-en-1-one
CID 79190260

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-1-(1-methylpyrazol-4-yl)pent-2-en-1-one?
The IUPAC name of 3-ethyl-1-(1-methylpyrazol-4-yl)pent-2-en-1-one (CID 103458627) is 3-ethyl-1-(1-methylpyrazol-4-yl)pent-2-en-1-one.
What is the SMILES notation for 3-ethyl-1-(1-methylpyrazol-4-yl)pent-2-en-1-one?
The canonical SMILES for 3-ethyl-1-(1-methylpyrazol-4-yl)pent-2-en-1-one is CCC(=CC(=O)c1cnn(C)c1)CC.
What is the InChIKey of 3-ethyl-1-(1-methylpyrazol-4-yl)pent-2-en-1-one?
The InChIKey is ZQCQRSIIEKLQSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O/c1-4-9(5-2)6-11(14)10-7-12-13(3)8-10/h6-8H,4-5H2,1-3H3.
What are the key properties of 3-ethyl-1-(1-methylpyrazol-4-yl)pent-2-en-1-one?
3-ethyl-1-(1-methylpyrazol-4-yl)pent-2-en-1-one has a molecular weight of 192.26 g/mol, XLogP of 2.35, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-1-(1-methylpyrazol-4-yl)pent-2-en-1-one is sourced from PubChem (CID 103458627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).