1-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]pyrazole-4-carboxylic acid

C8H8F3N3O3 — CID 54962209

IUPAC1-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]pyrazole-4-carboxylic acid
SMILESO=C(Cn1cc(C(=O)O)cn1)NCC(F)(F)F
InChIInChI=1S/C8H8F3N3O3/c9-8(10,11)4-12-6(15)3-14-2-5(1-13-14)7(16)17/h1-2H,3-4H2,(H,12,15)(H,16,17)
InChIKeyYLJSTKWIFXIPOY-UHFFFAOYSA-N
MW251.16 g/mol
LogP0.26
Rot. Bonds4

About 1-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]pyrazole-4-carboxylic acid

1-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]pyrazole-4-carboxylic acid (PubChem CID 54962209) has the molecular formula C8H8F3N3O3 and a molecular weight of 251.16 g/mol. Its IUPAC name is 1-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]pyrazole-4-carboxylic acid
PubChem CID54962209
Molecular FormulaC8H8F3N3O3
Molecular Weight251.16 g/mol
Exact Mass251.05
IUPAC Name1-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]pyrazole-4-carboxylic acid
SMILESO=C(Cn1cc(C(=O)O)cn1)NCC(F)(F)F
InChIInChI=1S/C8H8F3N3O3/c9-8(10,11)4-12-6(15)3-14-2-5(1-13-14)7(16)17/h1-2H,3-4H2,(H,12,15)(H,16,17)
InChIKeyYLJSTKWIFXIPOY-UHFFFAOYSA-N
XLogP0.26
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.16
LogP ≤ 50.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]pyrazole-4-carboxylic acid?
The IUPAC name of 1-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]pyrazole-4-carboxylic acid (CID 54962209) is 1-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]pyrazole-4-carboxylic acid.
What is the SMILES notation for 1-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]pyrazole-4-carboxylic acid?
The canonical SMILES for 1-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]pyrazole-4-carboxylic acid is O=C(Cn1cc(C(=O)O)cn1)NCC(F)(F)F.
What is the InChIKey of 1-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]pyrazole-4-carboxylic acid?
The InChIKey is YLJSTKWIFXIPOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8F3N3O3/c9-8(10,11)4-12-6(15)3-14-2-5(1-13-14)7(16)17/h1-2H,3-4H2,(H,12,15)(H,16,17).
What are the key properties of 1-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]pyrazole-4-carboxylic acid?
1-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]pyrazole-4-carboxylic acid has a molecular weight of 251.16 g/mol, XLogP of 0.26, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]pyrazole-4-carboxylic acid is sourced from PubChem (CID 54962209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).