ethyl 3-oxo-3-[[2-(3,3,3-trifluoropropyl)pyrazol-3-yl]amino]propanoate

C11H14F3N3O3 — CID 155595167

IUPACethyl 3-oxo-3-[[2-(3,3,3-trifluoropropyl)pyrazol-3-yl]amino]propanoate
SMILESCCOC(=O)CC(=O)Nc1ccnn1CCC(F)(F)F
InChIInChI=1S/C11H14F3N3O3/c1-2-20-10(19)7-9(18)16-8-3-5-15-17(8)6-4-11(12,13)14/h3,5H,2,4,6-7H2,1H3,(H,16,18)
InChIKeyPQJCQECESZWEMH-UHFFFAOYSA-N
MW293.25 g/mol
LogP1.73
Rot. Bonds6

About ethyl 3-oxo-3-[[2-(3,3,3-trifluoropropyl)pyrazol-3-yl]amino]propanoate

ethyl 3-oxo-3-[[2-(3,3,3-trifluoropropyl)pyrazol-3-yl]amino]propanoate (PubChem CID 155595167) has the molecular formula C11H14F3N3O3 and a molecular weight of 293.25 g/mol. Its IUPAC name is ethyl 3-oxo-3-[[2-(3,3,3-trifluoropropyl)pyrazol-3-yl]amino]propanoate.

Molecular Properties

Compound Nameethyl 3-oxo-3-[[2-(3,3,3-trifluoropropyl)pyrazol-3-yl]amino]propanoate
PubChem CID155595167
Molecular FormulaC11H14F3N3O3
Molecular Weight293.25 g/mol
Exact Mass293.10
IUPAC Nameethyl 3-oxo-3-[[2-(3,3,3-trifluoropropyl)pyrazol-3-yl]amino]propanoate
SMILESCCOC(=O)CC(=O)Nc1ccnn1CCC(F)(F)F
InChIInChI=1S/C11H14F3N3O3/c1-2-20-10(19)7-9(18)16-8-3-5-15-17(8)6-4-11(12,13)14/h3,5H,2,4,6-7H2,1H3,(H,16,18)
InChIKeyPQJCQECESZWEMH-UHFFFAOYSA-N
XLogP1.73
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.25
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze ethyl 3-oxo-3-[[2-(3,3,3-trifluoropropyl)pyrazol-3-yl]amino]propanoate 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 ethyl 3-oxo-3-[[2-(3,3,3-trifluoropropyl)pyrazol-3-yl]amino]propanoate?
The IUPAC name of ethyl 3-oxo-3-[[2-(3,3,3-trifluoropropyl)pyrazol-3-yl]amino]propanoate (CID 155595167) is ethyl 3-oxo-3-[[2-(3,3,3-trifluoropropyl)pyrazol-3-yl]amino]propanoate.
What is the SMILES notation for ethyl 3-oxo-3-[[2-(3,3,3-trifluoropropyl)pyrazol-3-yl]amino]propanoate?
The canonical SMILES for ethyl 3-oxo-3-[[2-(3,3,3-trifluoropropyl)pyrazol-3-yl]amino]propanoate is CCOC(=O)CC(=O)Nc1ccnn1CCC(F)(F)F.
What is the InChIKey of ethyl 3-oxo-3-[[2-(3,3,3-trifluoropropyl)pyrazol-3-yl]amino]propanoate?
The InChIKey is PQJCQECESZWEMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14F3N3O3/c1-2-20-10(19)7-9(18)16-8-3-5-15-17(8)6-4-11(12,13)14/h3,5H,2,4,6-7H2,1H3,(H,16,18).
What are the key properties of ethyl 3-oxo-3-[[2-(3,3,3-trifluoropropyl)pyrazol-3-yl]amino]propanoate?
ethyl 3-oxo-3-[[2-(3,3,3-trifluoropropyl)pyrazol-3-yl]amino]propanoate has a molecular weight of 293.25 g/mol, XLogP of 1.73, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-oxo-3-[[2-(3,3,3-trifluoropropyl)pyrazol-3-yl]amino]propanoate is sourced from PubChem (CID 155595167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).