diethyl 2-[[1-methyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]propanedioate

C13H16F3N3O5 — CID 59010931

IUPACdiethyl 2-[[1-methyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]propanedioate
SMILESCCOC(=O)C(NC(=O)c1cn(C)nc1C(F)(F)F)C(=O)OCC
InChIInChI=1S/C13H16F3N3O5/c1-4-23-11(21)8(12(22)24-5-2)17-10(20)7-6-19(3)18-9(7)13(14,15)16/h6,8H,4-5H2,1-3H3,(H,17,20)
InChIKeyVIVOYDFJRKDRGH-UHFFFAOYSA-N
MW351.28 g/mol
LogP0.66
Rot. Bonds6

About diethyl 2-[[1-methyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]propanedioate

diethyl 2-[[1-methyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]propanedioate (PubChem CID 59010931) has the molecular formula C13H16F3N3O5 and a molecular weight of 351.28 g/mol. Its IUPAC name is diethyl 2-[[1-methyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]propanedioate.

Molecular Properties

Compound Namediethyl 2-[[1-methyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]propanedioate
PubChem CID59010931
Molecular FormulaC13H16F3N3O5
Molecular Weight351.28 g/mol
Exact Mass351.10
IUPAC Namediethyl 2-[[1-methyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]propanedioate
SMILESCCOC(=O)C(NC(=O)c1cn(C)nc1C(F)(F)F)C(=O)OCC
InChIInChI=1S/C13H16F3N3O5/c1-4-23-11(21)8(12(22)24-5-2)17-10(20)7-6-19(3)18-9(7)13(14,15)16/h6,8H,4-5H2,1-3H3,(H,17,20)
InChIKeyVIVOYDFJRKDRGH-UHFFFAOYSA-N
XLogP0.66
TPSA99.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.28
LogP ≤ 50.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 diethyl 2-[[1-methyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]propanedioate?
The IUPAC name of diethyl 2-[[1-methyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]propanedioate (CID 59010931) is diethyl 2-[[1-methyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]propanedioate.
What is the SMILES notation for diethyl 2-[[1-methyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]propanedioate?
The canonical SMILES for diethyl 2-[[1-methyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]propanedioate is CCOC(=O)C(NC(=O)c1cn(C)nc1C(F)(F)F)C(=O)OCC.
What is the InChIKey of diethyl 2-[[1-methyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]propanedioate?
The InChIKey is VIVOYDFJRKDRGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F3N3O5/c1-4-23-11(21)8(12(22)24-5-2)17-10(20)7-6-19(3)18-9(7)13(14,15)16/h6,8H,4-5H2,1-3H3,(H,17,20).
What are the key properties of diethyl 2-[[1-methyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]propanedioate?
diethyl 2-[[1-methyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]propanedioate has a molecular weight of 351.28 g/mol, XLogP of 0.66, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[[1-methyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]propanedioate is sourced from PubChem (CID 59010931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).