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

C11H16N2O — CID 105112858

IUPAC1-(2-ethyl-5-methylpyrazol-3-yl)-3-methylbut-2-en-1-one
SMILESCCn1nc(C)cc1C(=O)C=C(C)C
InChIInChI=1S/C11H16N2O/c1-5-13-10(7-9(4)12-13)11(14)6-8(2)3/h6-7H,5H2,1-4H3
InChIKeyAFZWTQIJVWMWDF-UHFFFAOYSA-N
MW192.26 g/mol
LogP2.36
Rot. Bonds3

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

1-(2-ethyl-5-methylpyrazol-3-yl)-3-methylbut-2-en-1-one (PubChem CID 105112858) has the molecular formula C11H16N2O and a molecular weight of 192.26 g/mol. Its IUPAC name is 1-(2-ethyl-5-methylpyrazol-3-yl)-3-methylbut-2-en-1-one.

Molecular Properties

Compound Name1-(2-ethyl-5-methylpyrazol-3-yl)-3-methylbut-2-en-1-one
PubChem CID105112858
Molecular FormulaC11H16N2O
Molecular Weight192.26 g/mol
Exact Mass192.13
IUPAC Name1-(2-ethyl-5-methylpyrazol-3-yl)-3-methylbut-2-en-1-one
SMILESCCn1nc(C)cc1C(=O)C=C(C)C
InChIInChI=1S/C11H16N2O/c1-5-13-10(7-9(4)12-13)11(14)6-8(2)3/h6-7H,5H2,1-4H3
InChIKeyAFZWTQIJVWMWDF-UHFFFAOYSA-N
XLogP2.36
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.26
LogP ≤ 52.36
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

1-(2-ethyl-5-methylpyrazol-3-yl)but-3-en-1-one
CID 105083176
aziridin-1-yl-(2-ethyl-5-methylpyrazol-3-yl)methanone
CID 127002241
2-ethyl-N-(2-hydroxycyclohexyl)-N,5-dimethylpyrazole-3-carboxamide
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1-(2-ethyl-5-methylpyrazol-3-yl)-3-methylsulfonylpropan-1-one
CID 114983951
2-ethyl-5-methyl-N-(4-methyl-1H-pyrazol-5-yl)pyrazole-3-carboxamide
CID 113236961
[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]thiourea
CID 66120897
2-ethyl-N-[(2R)-1-hydroxybutan-2-yl]-5-methylpyrazole-3-carboxamide
CID 103919961
2-ethyl-5-methyl-N,N-bis(3-methylbutyl)pyrazole-3-carboxamide
CID 60619942
2-ethyl-N-[4-(N-hydroxy-C-methylcarbonimidoyl)phenyl]-5-methylpyrazole-3-carboxamide
CID 77113127
N-(3-amino-2,2,4,4-tetramethylcyclobutyl)-2-ethyl-5-methylpyrazole-3-carboxamide
CID 79711180
2-ethyl-N-[1-(hydroxymethyl)cyclobutyl]-5-methylpyrazole-3-carboxamide
CID 113344850
3-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-2-methylbutanoic acid
CID 113415859

Frequently Asked Questions

What is the IUPAC name of 1-(2-ethyl-5-methylpyrazol-3-yl)-3-methylbut-2-en-1-one?
The IUPAC name of 1-(2-ethyl-5-methylpyrazol-3-yl)-3-methylbut-2-en-1-one (CID 105112858) is 1-(2-ethyl-5-methylpyrazol-3-yl)-3-methylbut-2-en-1-one.
What is the SMILES notation for 1-(2-ethyl-5-methylpyrazol-3-yl)-3-methylbut-2-en-1-one?
The canonical SMILES for 1-(2-ethyl-5-methylpyrazol-3-yl)-3-methylbut-2-en-1-one is CCn1nc(C)cc1C(=O)C=C(C)C.
What is the InChIKey of 1-(2-ethyl-5-methylpyrazol-3-yl)-3-methylbut-2-en-1-one?
The InChIKey is AFZWTQIJVWMWDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O/c1-5-13-10(7-9(4)12-13)11(14)6-8(2)3/h6-7H,5H2,1-4H3.
What are the key properties of 1-(2-ethyl-5-methylpyrazol-3-yl)-3-methylbut-2-en-1-one?
1-(2-ethyl-5-methylpyrazol-3-yl)-3-methylbut-2-en-1-one has a molecular weight of 192.26 g/mol, XLogP of 2.36, 3 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)-3-methylbut-2-en-1-one is sourced from PubChem (CID 105112858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).