3-ethoxy-2-[[1-methyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]-3-oxopropanoic acid

C11H12F3N3O5 — CID 59010930

IUPAC3-ethoxy-2-[[1-methyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]-3-oxopropanoic acid
SMILESCCOC(=O)C(NC(=O)c1cn(C)nc1C(F)(F)F)C(=O)O
InChIInChI=1S/C11H12F3N3O5/c1-3-22-10(21)6(9(19)20)15-8(18)5-4-17(2)16-7(5)11(12,13)14/h4,6H,3H2,1-2H3,(H,15,18)(H,19,20)
InChIKeyHMRIGGMFLLTNLP-UHFFFAOYSA-N
MW323.23 g/mol
LogP0.19
Rot. Bonds5

About 3-ethoxy-2-[[1-methyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]-3-oxopropanoic acid

3-ethoxy-2-[[1-methyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]-3-oxopropanoic acid (PubChem CID 59010930) has the molecular formula C11H12F3N3O5 and a molecular weight of 323.23 g/mol. Its IUPAC name is 3-ethoxy-2-[[1-methyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]-3-oxopropanoic acid.

Molecular Properties

Compound Name3-ethoxy-2-[[1-methyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]-3-oxopropanoic acid
PubChem CID59010930
Molecular FormulaC11H12F3N3O5
Molecular Weight323.23 g/mol
Exact Mass323.07
IUPAC Name3-ethoxy-2-[[1-methyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]-3-oxopropanoic acid
SMILESCCOC(=O)C(NC(=O)c1cn(C)nc1C(F)(F)F)C(=O)O
InChIInChI=1S/C11H12F3N3O5/c1-3-22-10(21)6(9(19)20)15-8(18)5-4-17(2)16-7(5)11(12,13)14/h4,6H,3H2,1-2H3,(H,15,18)(H,19,20)
InChIKeyHMRIGGMFLLTNLP-UHFFFAOYSA-N
XLogP0.19
TPSA110.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.23
LogP ≤ 50.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-ethoxy-2-[[1-methyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]-3-oxopropanoic acid?
The IUPAC name of 3-ethoxy-2-[[1-methyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]-3-oxopropanoic acid (CID 59010930) is 3-ethoxy-2-[[1-methyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]-3-oxopropanoic acid.
What is the SMILES notation for 3-ethoxy-2-[[1-methyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]-3-oxopropanoic acid?
The canonical SMILES for 3-ethoxy-2-[[1-methyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]-3-oxopropanoic acid is CCOC(=O)C(NC(=O)c1cn(C)nc1C(F)(F)F)C(=O)O.
What is the InChIKey of 3-ethoxy-2-[[1-methyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]-3-oxopropanoic acid?
The InChIKey is HMRIGGMFLLTNLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F3N3O5/c1-3-22-10(21)6(9(19)20)15-8(18)5-4-17(2)16-7(5)11(12,13)14/h4,6H,3H2,1-2H3,(H,15,18)(H,19,20).
What are the key properties of 3-ethoxy-2-[[1-methyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]-3-oxopropanoic acid?
3-ethoxy-2-[[1-methyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]-3-oxopropanoic acid has a molecular weight of 323.23 g/mol, XLogP of 0.19, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethoxy-2-[[1-methyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]-3-oxopropanoic acid is sourced from PubChem (CID 59010930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).