[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 2-(4-aminopyrazol-1-yl)acetate

C9H11F3N4O3 — CID 61492270

IUPAC[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 2-(4-aminopyrazol-1-yl)acetate
SMILESNc1cnn(CC(=O)OCC(=O)NCC(F)(F)F)c1
InChIInChI=1S/C9H11F3N4O3/c10-9(11,12)5-14-7(17)4-19-8(18)3-16-2-6(13)1-15-16/h1-2H,3-5,13H2,(H,14,17)
InChIKeyUNHQJBRZPUVJJS-UHFFFAOYSA-N
MW280.21 g/mol
LogP-0.31
Rot. Bonds5

About [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 2-(4-aminopyrazol-1-yl)acetate

[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 2-(4-aminopyrazol-1-yl)acetate (PubChem CID 61492270) has the molecular formula C9H11F3N4O3 and a molecular weight of 280.21 g/mol. Its IUPAC name is [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 2-(4-aminopyrazol-1-yl)acetate.

Molecular Properties

Compound Name[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 2-(4-aminopyrazol-1-yl)acetate
PubChem CID61492270
Molecular FormulaC9H11F3N4O3
Molecular Weight280.21 g/mol
Exact Mass280.08
IUPAC Name[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 2-(4-aminopyrazol-1-yl)acetate
SMILESNc1cnn(CC(=O)OCC(=O)NCC(F)(F)F)c1
InChIInChI=1S/C9H11F3N4O3/c10-9(11,12)5-14-7(17)4-19-8(18)3-16-2-6(13)1-15-16/h1-2H,3-5,13H2,(H,14,17)
InChIKeyUNHQJBRZPUVJJS-UHFFFAOYSA-N
XLogP-0.31
TPSA99.24 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.21
LogP ≤ 5-0.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-(2,2,2-trifluoroethoxy)ethyl 2-(4-aminopyrazol-1-yl)acetate
CID 54961808
3-(2,2,2-trifluoroethoxy)propyl 2-(4-aminopyrazol-1-yl)acetate
CID 61491638
(2-oxo-2-piperidin-1-ylethyl) 2-(4-aminopyrazol-1-yl)acetate
CID 61315409
[2-(1-methoxypropan-2-ylamino)-2-oxoethyl] 2-(4-aminopyrazol-1-yl)acetate
CID 61488037
[3-(methylamino)-3-oxopropyl] 2-(4-aminopyrazol-1-yl)acetate
CID 62325201
2-(4-aminopyrazol-1-yl)-N-(2-methoxy-2-methylpropyl)acetamide
CID 104758227
[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 2-[2-(trifluoromethyl)benzimidazol-1-yl]acetate
CID 29348413
2-methylsulfonylethyl 2-(4-aminopyrazol-1-yl)acetate
CID 61315217
[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 2-[5-(4-methylphenyl)tetrazol-2-yl]acetate
CID 8825635
nonyl 2-(4-aminopyrazol-1-yl)acetate
CID 61315598
(5-fluoro-3-pyridinyl)methyl 2-(4-aminopyrazol-1-yl)acetate
CID 114084635
(2,4,6-trimethylphenyl)methyl 2-(4-aminopyrazol-1-yl)acetate
CID 62548645

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 2-(4-aminopyrazol-1-yl)acetate?
The IUPAC name of [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 2-(4-aminopyrazol-1-yl)acetate (CID 61492270) is [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 2-(4-aminopyrazol-1-yl)acetate.
What is the SMILES notation for [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 2-(4-aminopyrazol-1-yl)acetate?
The canonical SMILES for [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 2-(4-aminopyrazol-1-yl)acetate is Nc1cnn(CC(=O)OCC(=O)NCC(F)(F)F)c1.
What is the InChIKey of [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 2-(4-aminopyrazol-1-yl)acetate?
The InChIKey is UNHQJBRZPUVJJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11F3N4O3/c10-9(11,12)5-14-7(17)4-19-8(18)3-16-2-6(13)1-15-16/h1-2H,3-5,13H2,(H,14,17).
What are the key properties of [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 2-(4-aminopyrazol-1-yl)acetate?
[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 2-(4-aminopyrazol-1-yl)acetate has a molecular weight of 280.21 g/mol, XLogP of -0.31, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 2-(4-aminopyrazol-1-yl)acetate is sourced from PubChem (CID 61492270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).