3-oxo-2-(2,2,2-trifluoroethyl)-1H-pyrazole-5-carboxylic acid

C6H5F3N2O3 — CID 54518989

IUPAC3-oxo-2-(2,2,2-trifluoroethyl)-1H-pyrazole-5-carboxylic acid
SMILESO=C(O)c1cc(=O)n(CC(F)(F)F)[nH]1
InChIInChI=1S/C6H5F3N2O3/c7-6(8,9)2-11-4(12)1-3(10-11)5(13)14/h1,10H,2H2,(H,13,14)
InChIKeyYOKXOEWENHRKPT-UHFFFAOYSA-N
MW210.11 g/mol
LogP0.44
Rot. Bonds2

About 3-oxo-2-(2,2,2-trifluoroethyl)-1H-pyrazole-5-carboxylic acid

3-oxo-2-(2,2,2-trifluoroethyl)-1H-pyrazole-5-carboxylic acid (PubChem CID 54518989) has the molecular formula C6H5F3N2O3 and a molecular weight of 210.11 g/mol. Its IUPAC name is 3-oxo-2-(2,2,2-trifluoroethyl)-1H-pyrazole-5-carboxylic acid.

Molecular Properties

Compound Name3-oxo-2-(2,2,2-trifluoroethyl)-1H-pyrazole-5-carboxylic acid
PubChem CID54518989
Molecular FormulaC6H5F3N2O3
Molecular Weight210.11 g/mol
Exact Mass210.03
IUPAC Name3-oxo-2-(2,2,2-trifluoroethyl)-1H-pyrazole-5-carboxylic acid
SMILESO=C(O)c1cc(=O)n(CC(F)(F)F)[nH]1
InChIInChI=1S/C6H5F3N2O3/c7-6(8,9)2-11-4(12)1-3(10-11)5(13)14/h1,10H,2H2,(H,13,14)
InChIKeyYOKXOEWENHRKPT-UHFFFAOYSA-N
XLogP0.44
TPSA75.09 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.11
LogP ≤ 50.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-oxo-2-(2,2,2-trifluoroethyl)-1H-pyrazole-5-carboxylic acid?
The IUPAC name of 3-oxo-2-(2,2,2-trifluoroethyl)-1H-pyrazole-5-carboxylic acid (CID 54518989) is 3-oxo-2-(2,2,2-trifluoroethyl)-1H-pyrazole-5-carboxylic acid.
What is the SMILES notation for 3-oxo-2-(2,2,2-trifluoroethyl)-1H-pyrazole-5-carboxylic acid?
The canonical SMILES for 3-oxo-2-(2,2,2-trifluoroethyl)-1H-pyrazole-5-carboxylic acid is O=C(O)c1cc(=O)n(CC(F)(F)F)[nH]1.
What is the InChIKey of 3-oxo-2-(2,2,2-trifluoroethyl)-1H-pyrazole-5-carboxylic acid?
The InChIKey is YOKXOEWENHRKPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5F3N2O3/c7-6(8,9)2-11-4(12)1-3(10-11)5(13)14/h1,10H,2H2,(H,13,14).
What are the key properties of 3-oxo-2-(2,2,2-trifluoroethyl)-1H-pyrazole-5-carboxylic acid?
3-oxo-2-(2,2,2-trifluoroethyl)-1H-pyrazole-5-carboxylic acid has a molecular weight of 210.11 g/mol, XLogP of 0.44, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oxo-2-(2,2,2-trifluoroethyl)-1H-pyrazole-5-carboxylic acid is sourced from PubChem (CID 54518989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).