ethyl 2-(5-tert-butyl-3-oxo-1H-pyrazol-2-yl)acetate

C11H18N2O3 — CID 66022155

IUPACethyl 2-(5-tert-butyl-3-oxo-1H-pyrazol-2-yl)acetate
SMILESCCOC(=O)Cn1[nH]c(C(C)(C)C)cc1=O
InChIInChI=1S/C11H18N2O3/c1-5-16-10(15)7-13-9(14)6-8(12-13)11(2,3)4/h6,12H,5,7H2,1-4H3
InChIKeyUURMJQHQHYFDAM-UHFFFAOYSA-N
MW226.28 g/mol
LogP1.04
Rot. Bonds3

About ethyl 2-(5-tert-butyl-3-oxo-1H-pyrazol-2-yl)acetate

ethyl 2-(5-tert-butyl-3-oxo-1H-pyrazol-2-yl)acetate (PubChem CID 66022155) has the molecular formula C11H18N2O3 and a molecular weight of 226.28 g/mol. Its IUPAC name is ethyl 2-(5-tert-butyl-3-oxo-1H-pyrazol-2-yl)acetate.

Molecular Properties

Compound Nameethyl 2-(5-tert-butyl-3-oxo-1H-pyrazol-2-yl)acetate
PubChem CID66022155
Molecular FormulaC11H18N2O3
Molecular Weight226.28 g/mol
Exact Mass226.13
IUPAC Nameethyl 2-(5-tert-butyl-3-oxo-1H-pyrazol-2-yl)acetate
SMILESCCOC(=O)Cn1[nH]c(C(C)(C)C)cc1=O
InChIInChI=1S/C11H18N2O3/c1-5-16-10(15)7-13-9(14)6-8(12-13)11(2,3)4/h6,12H,5,7H2,1-4H3
InChIKeyUURMJQHQHYFDAM-UHFFFAOYSA-N
XLogP1.04
TPSA64.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.28
LogP ≤ 51.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(5-tert-butyl-3-oxo-1H-pyrazol-2-yl)acetate?
The IUPAC name of ethyl 2-(5-tert-butyl-3-oxo-1H-pyrazol-2-yl)acetate (CID 66022155) is ethyl 2-(5-tert-butyl-3-oxo-1H-pyrazol-2-yl)acetate.
What is the SMILES notation for ethyl 2-(5-tert-butyl-3-oxo-1H-pyrazol-2-yl)acetate?
The canonical SMILES for ethyl 2-(5-tert-butyl-3-oxo-1H-pyrazol-2-yl)acetate is CCOC(=O)Cn1[nH]c(C(C)(C)C)cc1=O.
What is the InChIKey of ethyl 2-(5-tert-butyl-3-oxo-1H-pyrazol-2-yl)acetate?
The InChIKey is UURMJQHQHYFDAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2O3/c1-5-16-10(15)7-13-9(14)6-8(12-13)11(2,3)4/h6,12H,5,7H2,1-4H3.
What are the key properties of ethyl 2-(5-tert-butyl-3-oxo-1H-pyrazol-2-yl)acetate?
ethyl 2-(5-tert-butyl-3-oxo-1H-pyrazol-2-yl)acetate has a molecular weight of 226.28 g/mol, XLogP of 1.04, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(5-tert-butyl-3-oxo-1H-pyrazol-2-yl)acetate is sourced from PubChem (CID 66022155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).