ethyl 2-(3-tert-butyl-1-methylpyrazol-4-yl)-2-oxoacetate

C12H18N2O3 — CID 66020599

IUPACethyl 2-(3-tert-butyl-1-methylpyrazol-4-yl)-2-oxoacetate
SMILESCCOC(=O)C(=O)c1cn(C)nc1C(C)(C)C
InChIInChI=1S/C12H18N2O3/c1-6-17-11(16)9(15)8-7-14(5)13-10(8)12(2,3)4/h7H,6H2,1-5H3
InChIKeyJLGKGEYNJQKUMT-UHFFFAOYSA-N
MW238.29 g/mol
LogP1.46
Rot. Bonds3

About ethyl 2-(3-tert-butyl-1-methylpyrazol-4-yl)-2-oxoacetate

ethyl 2-(3-tert-butyl-1-methylpyrazol-4-yl)-2-oxoacetate (PubChem CID 66020599) has the molecular formula C12H18N2O3 and a molecular weight of 238.29 g/mol. Its IUPAC name is ethyl 2-(3-tert-butyl-1-methylpyrazol-4-yl)-2-oxoacetate.

Molecular Properties

Compound Nameethyl 2-(3-tert-butyl-1-methylpyrazol-4-yl)-2-oxoacetate
PubChem CID66020599
Molecular FormulaC12H18N2O3
Molecular Weight238.29 g/mol
Exact Mass238.13
IUPAC Nameethyl 2-(3-tert-butyl-1-methylpyrazol-4-yl)-2-oxoacetate
SMILESCCOC(=O)C(=O)c1cn(C)nc1C(C)(C)C
InChIInChI=1S/C12H18N2O3/c1-6-17-11(16)9(15)8-7-14(5)13-10(8)12(2,3)4/h7H,6H2,1-5H3
InChIKeyJLGKGEYNJQKUMT-UHFFFAOYSA-N
XLogP1.46
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.29
LogP ≤ 51.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(3-tert-butyl-1-methylpyrazol-4-yl)-2-oxoacetate?
The IUPAC name of ethyl 2-(3-tert-butyl-1-methylpyrazol-4-yl)-2-oxoacetate (CID 66020599) is ethyl 2-(3-tert-butyl-1-methylpyrazol-4-yl)-2-oxoacetate.
What is the SMILES notation for ethyl 2-(3-tert-butyl-1-methylpyrazol-4-yl)-2-oxoacetate?
The canonical SMILES for ethyl 2-(3-tert-butyl-1-methylpyrazol-4-yl)-2-oxoacetate is CCOC(=O)C(=O)c1cn(C)nc1C(C)(C)C.
What is the InChIKey of ethyl 2-(3-tert-butyl-1-methylpyrazol-4-yl)-2-oxoacetate?
The InChIKey is JLGKGEYNJQKUMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O3/c1-6-17-11(16)9(15)8-7-14(5)13-10(8)12(2,3)4/h7H,6H2,1-5H3.
What are the key properties of ethyl 2-(3-tert-butyl-1-methylpyrazol-4-yl)-2-oxoacetate?
ethyl 2-(3-tert-butyl-1-methylpyrazol-4-yl)-2-oxoacetate has a molecular weight of 238.29 g/mol, XLogP of 1.46, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(3-tert-butyl-1-methylpyrazol-4-yl)-2-oxoacetate is sourced from PubChem (CID 66020599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).