2-(4,5-dimethyl-3-oxo-1H-pyrazol-2-yl)ethyl 2-methylprop-2-enoate

C11H16N2O3 — CID 91027103

IUPAC2-(4,5-dimethyl-3-oxo-1H-pyrazol-2-yl)ethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCn1[nH]c(C)c(C)c1=O
InChIInChI=1S/C11H16N2O3/c1-7(2)11(15)16-6-5-13-10(14)8(3)9(4)12-13/h12H,1,5-6H2,2-4H3
InChIKeyOGPYJBYWMDCTCT-UHFFFAOYSA-N
MW224.26 g/mol
LogP0.91
Rot. Bonds4

About 2-(4,5-dimethyl-3-oxo-1H-pyrazol-2-yl)ethyl 2-methylprop-2-enoate

2-(4,5-dimethyl-3-oxo-1H-pyrazol-2-yl)ethyl 2-methylprop-2-enoate (PubChem CID 91027103) has the molecular formula C11H16N2O3 and a molecular weight of 224.26 g/mol. Its IUPAC name is 2-(4,5-dimethyl-3-oxo-1H-pyrazol-2-yl)ethyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name2-(4,5-dimethyl-3-oxo-1H-pyrazol-2-yl)ethyl 2-methylprop-2-enoate
PubChem CID91027103
Molecular FormulaC11H16N2O3
Molecular Weight224.26 g/mol
Exact Mass224.12
IUPAC Name2-(4,5-dimethyl-3-oxo-1H-pyrazol-2-yl)ethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCn1[nH]c(C)c(C)c1=O
InChIInChI=1S/C11H16N2O3/c1-7(2)11(15)16-6-5-13-10(14)8(3)9(4)12-13/h12H,1,5-6H2,2-4H3
InChIKeyOGPYJBYWMDCTCT-UHFFFAOYSA-N
XLogP0.91
TPSA64.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.26
LogP ≤ 50.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-(5-methyl-3-oxo-1H-pyrazol-2-yl)ethyl prop-2-enoate
CID 67804014
2-(4,5-dimethyl-3-oxo-1H-pyrazol-2-yl)ethyl acetate
CID 91170517
2-(4,5-dimethyl-3-oxo-1H-pyrazol-2-yl)ethyl prop-2-enoate
CID 91449118
Ethyl 3-hydroxy-1-isobutyl-1H-pyrazole-5-carboxylate
CID 97181927
ethyl 4-methyl-5-oxo-2-propan-2-yl-1H-pyrazole-3-carboxylate
CID 138584446
ethyl 2-butyl-3-oxo-1H-pyrazole-5-carboxylate
CID 139635947
ethyl 2-(2-methylpropyl)-5-oxo-1H-pyrazole-3-carboxylate;methane
CID 158683335
ethyl 2-(4,5-dimethyl-3-oxo-1H-pyrazol-2-yl)acetate
CID 66022767

Frequently Asked Questions

What is the IUPAC name of 2-(4,5-dimethyl-3-oxo-1H-pyrazol-2-yl)ethyl 2-methylprop-2-enoate?
The IUPAC name of 2-(4,5-dimethyl-3-oxo-1H-pyrazol-2-yl)ethyl 2-methylprop-2-enoate (CID 91027103) is 2-(4,5-dimethyl-3-oxo-1H-pyrazol-2-yl)ethyl 2-methylprop-2-enoate.
What is the SMILES notation for 2-(4,5-dimethyl-3-oxo-1H-pyrazol-2-yl)ethyl 2-methylprop-2-enoate?
The canonical SMILES for 2-(4,5-dimethyl-3-oxo-1H-pyrazol-2-yl)ethyl 2-methylprop-2-enoate is C=C(C)C(=O)OCCn1[nH]c(C)c(C)c1=O.
What is the InChIKey of 2-(4,5-dimethyl-3-oxo-1H-pyrazol-2-yl)ethyl 2-methylprop-2-enoate?
The InChIKey is OGPYJBYWMDCTCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O3/c1-7(2)11(15)16-6-5-13-10(14)8(3)9(4)12-13/h12H,1,5-6H2,2-4H3.
What are the key properties of 2-(4,5-dimethyl-3-oxo-1H-pyrazol-2-yl)ethyl 2-methylprop-2-enoate?
2-(4,5-dimethyl-3-oxo-1H-pyrazol-2-yl)ethyl 2-methylprop-2-enoate has a molecular weight of 224.26 g/mol, XLogP of 0.91, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,5-dimethyl-3-oxo-1H-pyrazol-2-yl)ethyl 2-methylprop-2-enoate is sourced from PubChem (CID 91027103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).