1-(2-ethyl-5-methylpyrazol-3-yl)but-3-en-1-one

C10H14N2O — CID 105083176

IUPAC1-(2-ethyl-5-methylpyrazol-3-yl)but-3-en-1-one
SMILESC=CCC(=O)c1cc(C)nn1CC
InChIInChI=1S/C10H14N2O/c1-4-6-10(13)9-7-8(3)11-12(9)5-2/h4,7H,1,5-6H2,2-3H3
InChIKeyDXLIJAWAVGCLKF-UHFFFAOYSA-N
MW178.23 g/mol
LogP1.97
Rot. Bonds4

About 1-(2-ethyl-5-methylpyrazol-3-yl)but-3-en-1-one

1-(2-ethyl-5-methylpyrazol-3-yl)but-3-en-1-one (PubChem CID 105083176) has the molecular formula C10H14N2O and a molecular weight of 178.23 g/mol. Its IUPAC name is 1-(2-ethyl-5-methylpyrazol-3-yl)but-3-en-1-one.

Molecular Properties

Compound Name1-(2-ethyl-5-methylpyrazol-3-yl)but-3-en-1-one
PubChem CID105083176
Molecular FormulaC10H14N2O
Molecular Weight178.23 g/mol
Exact Mass178.11
IUPAC Name1-(2-ethyl-5-methylpyrazol-3-yl)but-3-en-1-one
SMILESC=CCC(=O)c1cc(C)nn1CC
InChIInChI=1S/C10H14N2O/c1-4-6-10(13)9-7-8(3)11-12(9)5-2/h4,7H,1,5-6H2,2-3H3
InChIKeyDXLIJAWAVGCLKF-UHFFFAOYSA-N
XLogP1.97
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.23
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(2-ethyl-5-methylpyrazol-3-yl)-3-methylbut-2-en-1-one
CID 105112858
1-(2-ethyl-5-methylpyrazol-3-yl)-3-methylsulfonylpropan-1-one
CID 114983951
aziridin-1-yl-(2-ethyl-5-methylpyrazol-3-yl)methanone
CID 127002241
1-(2-ethyl-5-methylpyrazol-3-yl)-2-(furan-3-yl)ethanone
CID 105126066
1-(2-ethyl-5-methylpyrazol-3-yl)-2-(1-methylpyrazol-3-yl)ethanone
CID 105123838
1-(2-ethyl-5-methylpyrazol-3-yl)-2-thiophen-3-ylethanone
CID 105091117
2-(5-bromo-2-pyridinyl)-1-(2-ethyl-5-methylpyrazol-3-yl)ethanone
CID 105128789
2-(3-bromothiophen-2-yl)-1-(2-ethyl-5-methylpyrazol-3-yl)ethanone
CID 105092870
1-(2-ethyl-5-methylpyrazol-3-yl)-2-(2-propyl-1,2,4-triazol-3-yl)ethanone
CID 105112194
methyl 2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-3-methylbutanoate
CID 62732888
2-ethyl-N-[(2R)-1-hydroxybutan-2-yl]-5-methylpyrazole-3-carboxamide
CID 103919961
[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]thiourea
CID 66120897

Frequently Asked Questions

What is the IUPAC name of 1-(2-ethyl-5-methylpyrazol-3-yl)but-3-en-1-one?
The IUPAC name of 1-(2-ethyl-5-methylpyrazol-3-yl)but-3-en-1-one (CID 105083176) is 1-(2-ethyl-5-methylpyrazol-3-yl)but-3-en-1-one.
What is the SMILES notation for 1-(2-ethyl-5-methylpyrazol-3-yl)but-3-en-1-one?
The canonical SMILES for 1-(2-ethyl-5-methylpyrazol-3-yl)but-3-en-1-one is C=CCC(=O)c1cc(C)nn1CC.
What is the InChIKey of 1-(2-ethyl-5-methylpyrazol-3-yl)but-3-en-1-one?
The InChIKey is DXLIJAWAVGCLKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N2O/c1-4-6-10(13)9-7-8(3)11-12(9)5-2/h4,7H,1,5-6H2,2-3H3.
What are the key properties of 1-(2-ethyl-5-methylpyrazol-3-yl)but-3-en-1-one?
1-(2-ethyl-5-methylpyrazol-3-yl)but-3-en-1-one has a molecular weight of 178.23 g/mol, XLogP of 1.97, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-ethyl-5-methylpyrazol-3-yl)but-3-en-1-one is sourced from PubChem (CID 105083176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).