[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 1,5-dimethylpyrazole-4-carboxylate

C10H12F3N3O3 — CID 30178921

IUPAC[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 1,5-dimethylpyrazole-4-carboxylate
SMILESCc1c(C(=O)OCC(=O)NCC(F)(F)F)cnn1C
InChIInChI=1S/C10H12F3N3O3/c1-6-7(3-15-16(6)2)9(18)19-4-8(17)14-5-10(11,12)13/h3H,4-5H2,1-2H3,(H,14,17)
InChIKeyDRKJYJMXKMZPFM-UHFFFAOYSA-N
MW279.22 g/mol
LogP0.56
Rot. Bonds4

About [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 1,5-dimethylpyrazole-4-carboxylate

[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 1,5-dimethylpyrazole-4-carboxylate (PubChem CID 30178921) has the molecular formula C10H12F3N3O3 and a molecular weight of 279.22 g/mol. Its IUPAC name is [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 1,5-dimethylpyrazole-4-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 1,5-dimethylpyrazole-4-carboxylate
PubChem CID30178921
Molecular FormulaC10H12F3N3O3
Molecular Weight279.22 g/mol
Exact Mass279.08
IUPAC Name[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 1,5-dimethylpyrazole-4-carboxylate
SMILESCc1c(C(=O)OCC(=O)NCC(F)(F)F)cnn1C
InChIInChI=1S/C10H12F3N3O3/c1-6-7(3-15-16(6)2)9(18)19-4-8(17)14-5-10(11,12)13/h3H,4-5H2,1-2H3,(H,14,17)
InChIKeyDRKJYJMXKMZPFM-UHFFFAOYSA-N
XLogP0.56
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.22
LogP ≤ 50.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 1,5-dimethylpyrazole-4-carboxylate?
The IUPAC name of [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 1,5-dimethylpyrazole-4-carboxylate (CID 30178921) is [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 1,5-dimethylpyrazole-4-carboxylate.
What is the SMILES notation for [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 1,5-dimethylpyrazole-4-carboxylate?
The canonical SMILES for [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 1,5-dimethylpyrazole-4-carboxylate is Cc1c(C(=O)OCC(=O)NCC(F)(F)F)cnn1C.
What is the InChIKey of [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 1,5-dimethylpyrazole-4-carboxylate?
The InChIKey is DRKJYJMXKMZPFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12F3N3O3/c1-6-7(3-15-16(6)2)9(18)19-4-8(17)14-5-10(11,12)13/h3H,4-5H2,1-2H3,(H,14,17).
What are the key properties of [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 1,5-dimethylpyrazole-4-carboxylate?
[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 1,5-dimethylpyrazole-4-carboxylate has a molecular weight of 279.22 g/mol, XLogP of 0.56, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 1,5-dimethylpyrazole-4-carboxylate is sourced from PubChem (CID 30178921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).