1-(3-ethyl-1-methylpyrazol-4-yl)but-3-en-1-one

C10H14N2O — CID 102811634

IUPAC1-(3-ethyl-1-methylpyrazol-4-yl)but-3-en-1-one
SMILESC=CCC(=O)c1cn(C)nc1CC
InChIInChI=1S/C10H14N2O/c1-4-6-10(13)8-7-12(3)11-9(8)5-2/h4,7H,1,5-6H2,2-3H3
InChIKeyCOYWOZKAOFQFTA-UHFFFAOYSA-N
MW178.23 g/mol
LogP1.74
Rot. Bonds4

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

1-(3-ethyl-1-methylpyrazol-4-yl)but-3-en-1-one (PubChem CID 102811634) has the molecular formula C10H14N2O and a molecular weight of 178.23 g/mol. Its IUPAC name is 1-(3-ethyl-1-methylpyrazol-4-yl)but-3-en-1-one.

Molecular Properties

Compound Name1-(3-ethyl-1-methylpyrazol-4-yl)but-3-en-1-one
PubChem CID102811634
Molecular FormulaC10H14N2O
Molecular Weight178.23 g/mol
Exact Mass178.11
IUPAC Name1-(3-ethyl-1-methylpyrazol-4-yl)but-3-en-1-one
SMILESC=CCC(=O)c1cn(C)nc1CC
InChIInChI=1S/C10H14N2O/c1-4-6-10(13)8-7-12(3)11-9(8)5-2/h4,7H,1,5-6H2,2-3H3
InChIKeyCOYWOZKAOFQFTA-UHFFFAOYSA-N
XLogP1.74
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 ≤ 51.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-(3-ethyl-1-methylpyrazol-4-yl)but-3-en-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-ethoxy-1-(3-ethyl-1-methylpyrazol-4-yl)ethanone
CID 102811790
1-(3-ethyl-1-methylpyrazol-4-yl)-2-methylprop-2-en-1-one
CID 102811784
1-(3-ethyl-1-methylpyrazol-4-yl)octan-1-one
CID 102811654
1-(3-ethyl-1-methylpyrazol-4-yl)pent-4-yn-1-one
CID 102811725
1-(3-ethyl-1-methylpyrazol-4-yl)-3-(4-methylphenyl)propane-1,3-dione
CID 102810659
1-(3-ethyl-1-methylpyrazol-4-yl)-2-(4-fluorophenyl)ethanone
CID 102811605
1-(4-chlorophenyl)-3-(3-ethyl-1-methylpyrazol-4-yl)propane-1,3-dione
CID 102810662
1-(3-ethyl-1-methylpyrazol-4-yl)-2-[4-(trifluoromethyl)phenyl]ethanone
CID 102811683
1-(3-ethyl-1-methylpyrazol-4-yl)-3-(2-methyl-1,3-thiazol-4-yl)propane-1,3-dione
CID 102810732
2-(2-ethyl-5-methylpyrazol-3-yl)-1-(3-ethyl-1-methylpyrazol-4-yl)ethanone
CID 102811780
(3-ethyl-1-methylpyrazol-4-yl)-(1-methylpyrazol-4-yl)methanone
CID 102811630
1-methyl-3-(prop-2-enoxymethyl)pyrazole-4-carboxylic acid
CID 131539522

Frequently Asked Questions

What is the IUPAC name of 1-(3-ethyl-1-methylpyrazol-4-yl)but-3-en-1-one?
The IUPAC name of 1-(3-ethyl-1-methylpyrazol-4-yl)but-3-en-1-one (CID 102811634) is 1-(3-ethyl-1-methylpyrazol-4-yl)but-3-en-1-one.
What is the SMILES notation for 1-(3-ethyl-1-methylpyrazol-4-yl)but-3-en-1-one?
The canonical SMILES for 1-(3-ethyl-1-methylpyrazol-4-yl)but-3-en-1-one is C=CCC(=O)c1cn(C)nc1CC.
What is the InChIKey of 1-(3-ethyl-1-methylpyrazol-4-yl)but-3-en-1-one?
The InChIKey is COYWOZKAOFQFTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N2O/c1-4-6-10(13)8-7-12(3)11-9(8)5-2/h4,7H,1,5-6H2,2-3H3.
What are the key properties of 1-(3-ethyl-1-methylpyrazol-4-yl)but-3-en-1-one?
1-(3-ethyl-1-methylpyrazol-4-yl)but-3-en-1-one has a molecular weight of 178.23 g/mol, XLogP of 1.74, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-ethyl-1-methylpyrazol-4-yl)but-3-en-1-one is sourced from PubChem (CID 102811634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).