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

C11H18N2O3 — CID 138602583

IUPACtert-butyl 2-(3-ethyl-5-oxo-1H-pyrazol-2-yl)acetate
SMILESCCc1cc(=O)[nH]n1CC(=O)OC(C)(C)C
InChIInChI=1S/C11H18N2O3/c1-5-8-6-9(14)12-13(8)7-10(15)16-11(2,3)4/h6H,5,7H2,1-4H3,(H,12,14)
InChIKeyRWHSBDVPIKHXPX-UHFFFAOYSA-N
MW226.28 g/mol
LogP1.08
Rot. Bonds3

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

tert-butyl 2-(3-ethyl-5-oxo-1H-pyrazol-2-yl)acetate (PubChem CID 138602583) has the molecular formula C11H18N2O3 and a molecular weight of 226.28 g/mol. Its IUPAC name is tert-butyl 2-(3-ethyl-5-oxo-1H-pyrazol-2-yl)acetate.

Molecular Properties

Compound Nametert-butyl 2-(3-ethyl-5-oxo-1H-pyrazol-2-yl)acetate
PubChem CID138602583
Molecular FormulaC11H18N2O3
Molecular Weight226.28 g/mol
Exact Mass226.13
IUPAC Nametert-butyl 2-(3-ethyl-5-oxo-1H-pyrazol-2-yl)acetate
SMILESCCc1cc(=O)[nH]n1CC(=O)OC(C)(C)C
InChIInChI=1S/C11H18N2O3/c1-5-8-6-9(14)12-13(8)7-10(15)16-11(2,3)4/h6H,5,7H2,1-4H3,(H,12,14)
InChIKeyRWHSBDVPIKHXPX-UHFFFAOYSA-N
XLogP1.08
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 ≤ 51.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(3-ethyl-5-oxo-1H-pyrazol-2-yl)acetate?
The IUPAC name of tert-butyl 2-(3-ethyl-5-oxo-1H-pyrazol-2-yl)acetate (CID 138602583) is tert-butyl 2-(3-ethyl-5-oxo-1H-pyrazol-2-yl)acetate.
What is the SMILES notation for tert-butyl 2-(3-ethyl-5-oxo-1H-pyrazol-2-yl)acetate?
The canonical SMILES for tert-butyl 2-(3-ethyl-5-oxo-1H-pyrazol-2-yl)acetate is CCc1cc(=O)[nH]n1CC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-(3-ethyl-5-oxo-1H-pyrazol-2-yl)acetate?
The InChIKey is RWHSBDVPIKHXPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2O3/c1-5-8-6-9(14)12-13(8)7-10(15)16-11(2,3)4/h6H,5,7H2,1-4H3,(H,12,14).
What are the key properties of tert-butyl 2-(3-ethyl-5-oxo-1H-pyrazol-2-yl)acetate?
tert-butyl 2-(3-ethyl-5-oxo-1H-pyrazol-2-yl)acetate has a molecular weight of 226.28 g/mol, XLogP of 1.08, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(3-ethyl-5-oxo-1H-pyrazol-2-yl)acetate is sourced from PubChem (CID 138602583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).