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

C12H11F3N2OS — CID 118538254

IUPAC2-methyl-5-[4-methylsulfanyl-3-(trifluoromethyl)phenyl]-1H-pyrazol-3-one
SMILESCSc1ccc(-c2cc(=O)n(C)[nH]2)cc1C(F)(F)F
InChIInChI=1S/C12H11F3N2OS/c1-17-11(18)6-9(16-17)7-3-4-10(19-2)8(5-7)12(13,14)15/h3-6,16H,1-2H3
InChIKeyQTNQBXBLOAHGTI-UHFFFAOYSA-N
MW288.29 g/mol
LogP3.12
Rot. Bonds2

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

2-methyl-5-[4-methylsulfanyl-3-(trifluoromethyl)phenyl]-1H-pyrazol-3-one (PubChem CID 118538254) has the molecular formula C12H11F3N2OS and a molecular weight of 288.29 g/mol. Its IUPAC name is 2-methyl-5-[4-methylsulfanyl-3-(trifluoromethyl)phenyl]-1H-pyrazol-3-one.

Molecular Properties

Compound Name2-methyl-5-[4-methylsulfanyl-3-(trifluoromethyl)phenyl]-1H-pyrazol-3-one
PubChem CID118538254
Molecular FormulaC12H11F3N2OS
Molecular Weight288.29 g/mol
Exact Mass288.05
IUPAC Name2-methyl-5-[4-methylsulfanyl-3-(trifluoromethyl)phenyl]-1H-pyrazol-3-one
SMILESCSc1ccc(-c2cc(=O)n(C)[nH]2)cc1C(F)(F)F
InChIInChI=1S/C12H11F3N2OS/c1-17-11(18)6-9(16-17)7-3-4-10(19-2)8(5-7)12(13,14)15/h3-6,16H,1-2H3
InChIKeyQTNQBXBLOAHGTI-UHFFFAOYSA-N
XLogP3.12
TPSA37.79 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.29
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-methyl-3-{[(4-methylphenyl)sulfanyl]methyl}-1H-pyrazol-5-ol
CID 1489523
1-methyl-4-[(4-methylthiophenyl)methyl]-3-(trifluoromethyl)-2H-pyrazol-5-one
CID 10518446
2-methyl-4-[(4-methylsulfanylphenyl)methyl]-3-(trifluoromethyl)-1H-pyrazol-5-one
CID 10518445
3H-Pyrazol-3-one,1,2-dihydro-4-[[4-(methylthio)phenyl]methyl]-5-(trifluoromethyl)-
CID 21121683
2-methyl-4-(4-methylsulfanylphenyl)-3-(trifluoromethyl)-1H-pyrazol-5-one
CID 19782079
2,4-dimethyl-5-[4-methylsulfanyl-3-(trifluoromethyl)phenyl]-1H-pyrazol-3-one
CID 118537998
5-(3-fluoro-4-methylsulfanylphenyl)-2,4-dimethyl-1H-pyrazol-3-one
CID 118538058
2-methyl-5-[4-methylsulfanyl-3-(trifluoromethyl)phenyl]-3-oxo-1H-pyrazole-4-carbaldehyde
CID 118538178
5-(3-fluoro-4-methylsulfanylphenyl)-2-methyl-3-oxo-1H-pyrazole-4-carbaldehyde
CID 118538213
1-Methyl-3-(3-(trifluoromethyl)phenyl)-1H-pyrazol-5-ol
CID 118538299
CID 118542068
CID 118542068
CID 118542074
CID 118542074

Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-[4-methylsulfanyl-3-(trifluoromethyl)phenyl]-1H-pyrazol-3-one?
The IUPAC name of 2-methyl-5-[4-methylsulfanyl-3-(trifluoromethyl)phenyl]-1H-pyrazol-3-one (CID 118538254) is 2-methyl-5-[4-methylsulfanyl-3-(trifluoromethyl)phenyl]-1H-pyrazol-3-one.
What is the SMILES notation for 2-methyl-5-[4-methylsulfanyl-3-(trifluoromethyl)phenyl]-1H-pyrazol-3-one?
The canonical SMILES for 2-methyl-5-[4-methylsulfanyl-3-(trifluoromethyl)phenyl]-1H-pyrazol-3-one is CSc1ccc(-c2cc(=O)n(C)[nH]2)cc1C(F)(F)F.
What is the InChIKey of 2-methyl-5-[4-methylsulfanyl-3-(trifluoromethyl)phenyl]-1H-pyrazol-3-one?
The InChIKey is QTNQBXBLOAHGTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F3N2OS/c1-17-11(18)6-9(16-17)7-3-4-10(19-2)8(5-7)12(13,14)15/h3-6,16H,1-2H3.
What are the key properties of 2-methyl-5-[4-methylsulfanyl-3-(trifluoromethyl)phenyl]-1H-pyrazol-3-one?
2-methyl-5-[4-methylsulfanyl-3-(trifluoromethyl)phenyl]-1H-pyrazol-3-one has a molecular weight of 288.29 g/mol, XLogP of 3.12, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-[4-methylsulfanyl-3-(trifluoromethyl)phenyl]-1H-pyrazol-3-one is sourced from PubChem (CID 118538254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).