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

C10H14N2O — CID 102811784

IUPAC1-(3-ethyl-1-methylpyrazol-4-yl)-2-methylprop-2-en-1-one
SMILESC=C(C)C(=O)c1cn(C)nc1CC
InChIInChI=1S/C10H14N2O/c1-5-9-8(6-12(4)11-9)10(13)7(2)3/h6H,2,5H2,1,3-4H3
InChIKeySSRJVCPTFKRFNS-UHFFFAOYSA-N
MW178.23 g/mol
LogP1.74
Rot. Bonds3

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

1-(3-ethyl-1-methylpyrazol-4-yl)-2-methylprop-2-en-1-one (PubChem CID 102811784) 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)-2-methylprop-2-en-1-one.

Molecular Properties

Compound Name1-(3-ethyl-1-methylpyrazol-4-yl)-2-methylprop-2-en-1-one
PubChem CID102811784
Molecular FormulaC10H14N2O
Molecular Weight178.23 g/mol
Exact Mass178.11
IUPAC Name1-(3-ethyl-1-methylpyrazol-4-yl)-2-methylprop-2-en-1-one
SMILESC=C(C)C(=O)c1cn(C)nc1CC
InChIInChI=1S/C10H14N2O/c1-5-9-8(6-12(4)11-9)10(13)7(2)3/h6H,2,5H2,1,3-4H3
InChIKeySSRJVCPTFKRFNS-UHFFFAOYSA-N
XLogP1.74
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
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': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-(3-ethyl-1-methylpyrazol-4-yl)but-3-en-1-one
CID 102811634
2-ethoxy-1-(3-ethyl-1-methylpyrazol-4-yl)ethanone
CID 102811790
1-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-3-(2-methylprop-2-enyl)urea
CID 91661490
(3-ethyl-1-methylpyrazol-4-yl)-(1-methylpyrazol-4-yl)methanone
CID 102811630
1-(3-ethyl-1-methylpyrazol-4-yl)octan-1-one
CID 102811654
N-[(E)-4-chlorobut-2-enyl]-3-ethyl-1-methylpyrazole-4-carboxamide
CID 102810780
1-(3-ethyl-1-methylpyrazol-4-yl)pent-4-yn-1-one
CID 102811725
N-(2-chloroethyl)-3-ethyl-1-methylpyrazole-4-carboxamide
CID 102810778
N-(3-cyanopentan-3-yl)-3-ethyl-1-methylpyrazole-4-carboxamide
CID 102810446
N-(2-aminoethyl)-N,3-diethyl-1-methylpyrazole-4-carboxamide
CID 102809911
(3-ethyl-1-methylpyrazol-4-yl)-(1-methylimidazol-2-yl)methanone
CID 102811727
3-ethyl-N-[2-(ethylamino)ethyl]-1-methylpyrazole-4-carboxamide
CID 102810944

Frequently Asked Questions

What is the IUPAC name of 1-(3-ethyl-1-methylpyrazol-4-yl)-2-methylprop-2-en-1-one?
The IUPAC name of 1-(3-ethyl-1-methylpyrazol-4-yl)-2-methylprop-2-en-1-one (CID 102811784) is 1-(3-ethyl-1-methylpyrazol-4-yl)-2-methylprop-2-en-1-one.
What is the SMILES notation for 1-(3-ethyl-1-methylpyrazol-4-yl)-2-methylprop-2-en-1-one?
The canonical SMILES for 1-(3-ethyl-1-methylpyrazol-4-yl)-2-methylprop-2-en-1-one is C=C(C)C(=O)c1cn(C)nc1CC.
What is the InChIKey of 1-(3-ethyl-1-methylpyrazol-4-yl)-2-methylprop-2-en-1-one?
The InChIKey is SSRJVCPTFKRFNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N2O/c1-5-9-8(6-12(4)11-9)10(13)7(2)3/h6H,2,5H2,1,3-4H3.
What are the key properties of 1-(3-ethyl-1-methylpyrazol-4-yl)-2-methylprop-2-en-1-one?
1-(3-ethyl-1-methylpyrazol-4-yl)-2-methylprop-2-en-1-one has a molecular weight of 178.23 g/mol, XLogP of 1.74, 3 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)-2-methylprop-2-en-1-one is sourced from PubChem (CID 102811784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).