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

C6H6F3N3O2 — CID 54265138

IUPAC3-oxo-2-(2,2,2-trifluoroethyl)-1H-pyrazole-5-carboxamide
SMILESNC(=O)c1cc(=O)n(CC(F)(F)F)[nH]1
InChIInChI=1S/C6H6F3N3O2/c7-6(8,9)2-12-4(13)1-3(11-12)5(10)14/h1,11H,2H2,(H2,10,14)
InChIKeyRGFMJLZHMFXOCU-UHFFFAOYSA-N
MW209.13 g/mol
LogP-0.16
Rot. Bonds2

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

3-oxo-2-(2,2,2-trifluoroethyl)-1H-pyrazole-5-carboxamide (PubChem CID 54265138) has the molecular formula C6H6F3N3O2 and a molecular weight of 209.13 g/mol. Its IUPAC name is 3-oxo-2-(2,2,2-trifluoroethyl)-1H-pyrazole-5-carboxamide.

Molecular Properties

Compound Name3-oxo-2-(2,2,2-trifluoroethyl)-1H-pyrazole-5-carboxamide
PubChem CID54265138
Molecular FormulaC6H6F3N3O2
Molecular Weight209.13 g/mol
Exact Mass209.04
IUPAC Name3-oxo-2-(2,2,2-trifluoroethyl)-1H-pyrazole-5-carboxamide
SMILESNC(=O)c1cc(=O)n(CC(F)(F)F)[nH]1
InChIInChI=1S/C6H6F3N3O2/c7-6(8,9)2-12-4(13)1-3(11-12)5(10)14/h1,11H,2H2,(H2,10,14)
InChIKeyRGFMJLZHMFXOCU-UHFFFAOYSA-N
XLogP-0.16
TPSA80.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.13
LogP ≤ 5-0.16
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-carboxamide?
The IUPAC name of 3-oxo-2-(2,2,2-trifluoroethyl)-1H-pyrazole-5-carboxamide (CID 54265138) is 3-oxo-2-(2,2,2-trifluoroethyl)-1H-pyrazole-5-carboxamide.
What is the SMILES notation for 3-oxo-2-(2,2,2-trifluoroethyl)-1H-pyrazole-5-carboxamide?
The canonical SMILES for 3-oxo-2-(2,2,2-trifluoroethyl)-1H-pyrazole-5-carboxamide is NC(=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-carboxamide?
The InChIKey is RGFMJLZHMFXOCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6F3N3O2/c7-6(8,9)2-12-4(13)1-3(11-12)5(10)14/h1,11H,2H2,(H2,10,14).
What are the key properties of 3-oxo-2-(2,2,2-trifluoroethyl)-1H-pyrazole-5-carboxamide?
3-oxo-2-(2,2,2-trifluoroethyl)-1H-pyrazole-5-carboxamide has a molecular weight of 209.13 g/mol, XLogP of -0.16, 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-carboxamide is sourced from PubChem (CID 54265138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).