3-(1-methyl-3-propan-2-ylpyrazol-4-yl)-6-(trifluoromethyl)-1H-pyridin-2-one

C13H14F3N3O — CID 136560790

IUPAC3-(1-methyl-3-propan-2-ylpyrazol-4-yl)-6-(trifluoromethyl)-1H-pyridin-2-one
SMILESCC(C)c1nn(C)cc1-c1ccc(C(F)(F)F)[nH]c1=O
InChIInChI=1S/C13H14F3N3O/c1-7(2)11-9(6-19(3)18-11)8-4-5-10(13(14,15)16)17-12(8)20/h4-7H,1-3H3,(H,17,20)
InChIKeyPPFMXFUSBFZWHJ-UHFFFAOYSA-N
MW285.27 g/mol
LogP2.92
Rot. Bonds2

About 3-(1-methyl-3-propan-2-ylpyrazol-4-yl)-6-(trifluoromethyl)-1H-pyridin-2-one

3-(1-methyl-3-propan-2-ylpyrazol-4-yl)-6-(trifluoromethyl)-1H-pyridin-2-one (PubChem CID 136560790) has the molecular formula C13H14F3N3O and a molecular weight of 285.27 g/mol. Its IUPAC name is 3-(1-methyl-3-propan-2-ylpyrazol-4-yl)-6-(trifluoromethyl)-1H-pyridin-2-one.

Molecular Properties

Compound Name3-(1-methyl-3-propan-2-ylpyrazol-4-yl)-6-(trifluoromethyl)-1H-pyridin-2-one
PubChem CID136560790
Molecular FormulaC13H14F3N3O
Molecular Weight285.27 g/mol
Exact Mass285.11
IUPAC Name3-(1-methyl-3-propan-2-ylpyrazol-4-yl)-6-(trifluoromethyl)-1H-pyridin-2-one
SMILESCC(C)c1nn(C)cc1-c1ccc(C(F)(F)F)[nH]c1=O
InChIInChI=1S/C13H14F3N3O/c1-7(2)11-9(6-19(3)18-11)8-4-5-10(13(14,15)16)17-12(8)20/h4-7H,1-3H3,(H,17,20)
InChIKeyPPFMXFUSBFZWHJ-UHFFFAOYSA-N
XLogP2.92
TPSA50.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.27
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(1-methyl-3-propan-2-ylpyrazol-4-yl)-6-(trifluoromethyl)-1H-pyridin-2-one?
The IUPAC name of 3-(1-methyl-3-propan-2-ylpyrazol-4-yl)-6-(trifluoromethyl)-1H-pyridin-2-one (CID 136560790) is 3-(1-methyl-3-propan-2-ylpyrazol-4-yl)-6-(trifluoromethyl)-1H-pyridin-2-one.
What is the SMILES notation for 3-(1-methyl-3-propan-2-ylpyrazol-4-yl)-6-(trifluoromethyl)-1H-pyridin-2-one?
The canonical SMILES for 3-(1-methyl-3-propan-2-ylpyrazol-4-yl)-6-(trifluoromethyl)-1H-pyridin-2-one is CC(C)c1nn(C)cc1-c1ccc(C(F)(F)F)[nH]c1=O.
What is the InChIKey of 3-(1-methyl-3-propan-2-ylpyrazol-4-yl)-6-(trifluoromethyl)-1H-pyridin-2-one?
The InChIKey is PPFMXFUSBFZWHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F3N3O/c1-7(2)11-9(6-19(3)18-11)8-4-5-10(13(14,15)16)17-12(8)20/h4-7H,1-3H3,(H,17,20).
What are the key properties of 3-(1-methyl-3-propan-2-ylpyrazol-4-yl)-6-(trifluoromethyl)-1H-pyridin-2-one?
3-(1-methyl-3-propan-2-ylpyrazol-4-yl)-6-(trifluoromethyl)-1H-pyridin-2-one has a molecular weight of 285.27 g/mol, XLogP of 2.92, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-methyl-3-propan-2-ylpyrazol-4-yl)-6-(trifluoromethyl)-1H-pyridin-2-one is sourced from PubChem (CID 136560790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).