2,4-dimethyl-5-[4-(trifluoromethylsulfanyl)phenyl]-4H-pyrazol-3-one

C12H11F3N2OS — CID 118538075

IUPAC2,4-dimethyl-5-[4-(trifluoromethylsulfanyl)phenyl]-4H-pyrazol-3-one
SMILESCC1C(=O)N(C)N=C1c1ccc(SC(F)(F)F)cc1
InChIInChI=1S/C12H11F3N2OS/c1-7-10(16-17(2)11(7)18)8-3-5-9(6-4-8)19-12(13,14)15/h3-7H,1-2H3
InChIKeyOUEQILNIXFOKIM-UHFFFAOYSA-N
MW288.29 g/mol
LogP3.11
Rot. Bonds2

About 2,4-dimethyl-5-[4-(trifluoromethylsulfanyl)phenyl]-4H-pyrazol-3-one

2,4-dimethyl-5-[4-(trifluoromethylsulfanyl)phenyl]-4H-pyrazol-3-one (PubChem CID 118538075) has the molecular formula C12H11F3N2OS and a molecular weight of 288.29 g/mol. Its IUPAC name is 2,4-dimethyl-5-[4-(trifluoromethylsulfanyl)phenyl]-4H-pyrazol-3-one.

Molecular Properties

Compound Name2,4-dimethyl-5-[4-(trifluoromethylsulfanyl)phenyl]-4H-pyrazol-3-one
PubChem CID118538075
Molecular FormulaC12H11F3N2OS
Molecular Weight288.29 g/mol
Exact Mass288.05
IUPAC Name2,4-dimethyl-5-[4-(trifluoromethylsulfanyl)phenyl]-4H-pyrazol-3-one
SMILESCC1C(=O)N(C)N=C1c1ccc(SC(F)(F)F)cc1
InChIInChI=1S/C12H11F3N2OS/c1-7-10(16-17(2)11(7)18)8-3-5-9(6-4-8)19-12(13,14)15/h3-7H,1-2H3
InChIKeyOUEQILNIXFOKIM-UHFFFAOYSA-N
XLogP3.11
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.29
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2,4-dimethyl-5-[4-(trifluoromethylsulfanyl)phenyl]-4H-pyrazol-3-one?
The IUPAC name of 2,4-dimethyl-5-[4-(trifluoromethylsulfanyl)phenyl]-4H-pyrazol-3-one (CID 118538075) is 2,4-dimethyl-5-[4-(trifluoromethylsulfanyl)phenyl]-4H-pyrazol-3-one.
What is the SMILES notation for 2,4-dimethyl-5-[4-(trifluoromethylsulfanyl)phenyl]-4H-pyrazol-3-one?
The canonical SMILES for 2,4-dimethyl-5-[4-(trifluoromethylsulfanyl)phenyl]-4H-pyrazol-3-one is CC1C(=O)N(C)N=C1c1ccc(SC(F)(F)F)cc1.
What is the InChIKey of 2,4-dimethyl-5-[4-(trifluoromethylsulfanyl)phenyl]-4H-pyrazol-3-one?
The InChIKey is OUEQILNIXFOKIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F3N2OS/c1-7-10(16-17(2)11(7)18)8-3-5-9(6-4-8)19-12(13,14)15/h3-7H,1-2H3.
What are the key properties of 2,4-dimethyl-5-[4-(trifluoromethylsulfanyl)phenyl]-4H-pyrazol-3-one?
2,4-dimethyl-5-[4-(trifluoromethylsulfanyl)phenyl]-4H-pyrazol-3-one has a molecular weight of 288.29 g/mol, XLogP of 3.11, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dimethyl-5-[4-(trifluoromethylsulfanyl)phenyl]-4H-pyrazol-3-one is sourced from PubChem (CID 118538075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).