5-propan-2-yl-2-(2,2,2-trifluoroethyl)-1H-pyrazol-3-one

C8H11F3N2O — CID 131025432

IUPAC5-propan-2-yl-2-(2,2,2-trifluoroethyl)-1H-pyrazol-3-one
SMILESCC(C)c1cc(=O)n(CC(F)(F)F)[nH]1
InChIInChI=1S/C8H11F3N2O/c1-5(2)6-3-7(14)13(12-6)4-8(9,10)11/h3,5,12H,4H2,1-2H3
InChIKeyDUUNJFQKOWLUOD-UHFFFAOYSA-N
MW208.18 g/mol
LogP1.86
Rot. Bonds2

About 5-propan-2-yl-2-(2,2,2-trifluoroethyl)-1H-pyrazol-3-one

5-propan-2-yl-2-(2,2,2-trifluoroethyl)-1H-pyrazol-3-one (PubChem CID 131025432) has the molecular formula C8H11F3N2O and a molecular weight of 208.18 g/mol. Its IUPAC name is 5-propan-2-yl-2-(2,2,2-trifluoroethyl)-1H-pyrazol-3-one.

Molecular Properties

Compound Name5-propan-2-yl-2-(2,2,2-trifluoroethyl)-1H-pyrazol-3-one
PubChem CID131025432
Molecular FormulaC8H11F3N2O
Molecular Weight208.18 g/mol
Exact Mass208.08
IUPAC Name5-propan-2-yl-2-(2,2,2-trifluoroethyl)-1H-pyrazol-3-one
SMILESCC(C)c1cc(=O)n(CC(F)(F)F)[nH]1
InChIInChI=1S/C8H11F3N2O/c1-5(2)6-3-7(14)13(12-6)4-8(9,10)11/h3,5,12H,4H2,1-2H3
InChIKeyDUUNJFQKOWLUOD-UHFFFAOYSA-N
XLogP1.86
TPSA37.79 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.18
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-propan-2-yl-2-(2,2,2-trifluoroethyl)-1H-pyrazol-3-one?
The IUPAC name of 5-propan-2-yl-2-(2,2,2-trifluoroethyl)-1H-pyrazol-3-one (CID 131025432) is 5-propan-2-yl-2-(2,2,2-trifluoroethyl)-1H-pyrazol-3-one.
What is the SMILES notation for 5-propan-2-yl-2-(2,2,2-trifluoroethyl)-1H-pyrazol-3-one?
The canonical SMILES for 5-propan-2-yl-2-(2,2,2-trifluoroethyl)-1H-pyrazol-3-one is CC(C)c1cc(=O)n(CC(F)(F)F)[nH]1.
What is the InChIKey of 5-propan-2-yl-2-(2,2,2-trifluoroethyl)-1H-pyrazol-3-one?
The InChIKey is DUUNJFQKOWLUOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11F3N2O/c1-5(2)6-3-7(14)13(12-6)4-8(9,10)11/h3,5,12H,4H2,1-2H3.
What are the key properties of 5-propan-2-yl-2-(2,2,2-trifluoroethyl)-1H-pyrazol-3-one?
5-propan-2-yl-2-(2,2,2-trifluoroethyl)-1H-pyrazol-3-one has a molecular weight of 208.18 g/mol, XLogP of 1.86, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-propan-2-yl-2-(2,2,2-trifluoroethyl)-1H-pyrazol-3-one is sourced from PubChem (CID 131025432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).