5-ethyl-2-[1-[4-methyl-3-(trifluoromethyl)phenyl]ethyl]-1H-pyrazol-3-one

C15H17F3N2O — CID 20570977

IUPAC5-ethyl-2-[1-[4-methyl-3-(trifluoromethyl)phenyl]ethyl]-1H-pyrazol-3-one
SMILESCCc1cc(=O)n(C(C)c2ccc(C)c(C(F)(F)F)c2)[nH]1
InChIInChI=1S/C15H17F3N2O/c1-4-12-8-14(21)20(19-12)10(3)11-6-5-9(2)13(7-11)15(16,17)18/h5-8,10,19H,4H2,1-3H3
InChIKeyWNXBZYOONTZVEC-UHFFFAOYSA-N
MW298.31 g/mol
LogP3.68
Rot. Bonds3

About 5-ethyl-2-[1-[4-methyl-3-(trifluoromethyl)phenyl]ethyl]-1H-pyrazol-3-one

5-ethyl-2-[1-[4-methyl-3-(trifluoromethyl)phenyl]ethyl]-1H-pyrazol-3-one (PubChem CID 20570977) has the molecular formula C15H17F3N2O and a molecular weight of 298.31 g/mol. Its IUPAC name is 5-ethyl-2-[1-[4-methyl-3-(trifluoromethyl)phenyl]ethyl]-1H-pyrazol-3-one.

Molecular Properties

Compound Name5-ethyl-2-[1-[4-methyl-3-(trifluoromethyl)phenyl]ethyl]-1H-pyrazol-3-one
PubChem CID20570977
Molecular FormulaC15H17F3N2O
Molecular Weight298.31 g/mol
Exact Mass298.13
IUPAC Name5-ethyl-2-[1-[4-methyl-3-(trifluoromethyl)phenyl]ethyl]-1H-pyrazol-3-one
SMILESCCc1cc(=O)n(C(C)c2ccc(C)c(C(F)(F)F)c2)[nH]1
InChIInChI=1S/C15H17F3N2O/c1-4-12-8-14(21)20(19-12)10(3)11-6-5-9(2)13(7-11)15(16,17)18/h5-8,10,19H,4H2,1-3H3
InChIKeyWNXBZYOONTZVEC-UHFFFAOYSA-N
XLogP3.68
TPSA37.79 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.31
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-ethyl-2-[1-[4-methyl-3-(trifluoromethyl)phenyl]ethyl]-1H-pyrazol-3-one?
The IUPAC name of 5-ethyl-2-[1-[4-methyl-3-(trifluoromethyl)phenyl]ethyl]-1H-pyrazol-3-one (CID 20570977) is 5-ethyl-2-[1-[4-methyl-3-(trifluoromethyl)phenyl]ethyl]-1H-pyrazol-3-one.
What is the SMILES notation for 5-ethyl-2-[1-[4-methyl-3-(trifluoromethyl)phenyl]ethyl]-1H-pyrazol-3-one?
The canonical SMILES for 5-ethyl-2-[1-[4-methyl-3-(trifluoromethyl)phenyl]ethyl]-1H-pyrazol-3-one is CCc1cc(=O)n(C(C)c2ccc(C)c(C(F)(F)F)c2)[nH]1.
What is the InChIKey of 5-ethyl-2-[1-[4-methyl-3-(trifluoromethyl)phenyl]ethyl]-1H-pyrazol-3-one?
The InChIKey is WNXBZYOONTZVEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17F3N2O/c1-4-12-8-14(21)20(19-12)10(3)11-6-5-9(2)13(7-11)15(16,17)18/h5-8,10,19H,4H2,1-3H3.
What are the key properties of 5-ethyl-2-[1-[4-methyl-3-(trifluoromethyl)phenyl]ethyl]-1H-pyrazol-3-one?
5-ethyl-2-[1-[4-methyl-3-(trifluoromethyl)phenyl]ethyl]-1H-pyrazol-3-one has a molecular weight of 298.31 g/mol, XLogP of 3.68, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-2-[1-[4-methyl-3-(trifluoromethyl)phenyl]ethyl]-1H-pyrazol-3-one is sourced from PubChem (CID 20570977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).