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

C13H13F3N2OS — CID 118537998

IUPAC2,4-dimethyl-5-[4-methylsulfanyl-3-(trifluoromethyl)phenyl]-1H-pyrazol-3-one
SMILESCSc1ccc(-c2[nH]n(C)c(=O)c2C)cc1C(F)(F)F
InChIInChI=1S/C13H13F3N2OS/c1-7-11(17-18(2)12(7)19)8-4-5-10(20-3)9(6-8)13(14,15)16/h4-6,17H,1-3H3
InChIKeyKLBPJSDQYXJCSA-UHFFFAOYSA-N
MW302.32 g/mol
LogP3.43
Rot. Bonds2

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

2,4-dimethyl-5-[4-methylsulfanyl-3-(trifluoromethyl)phenyl]-1H-pyrazol-3-one (PubChem CID 118537998) has the molecular formula C13H13F3N2OS and a molecular weight of 302.32 g/mol. Its IUPAC name is 2,4-dimethyl-5-[4-methylsulfanyl-3-(trifluoromethyl)phenyl]-1H-pyrazol-3-one.

Molecular Properties

Compound Name2,4-dimethyl-5-[4-methylsulfanyl-3-(trifluoromethyl)phenyl]-1H-pyrazol-3-one
PubChem CID118537998
Molecular FormulaC13H13F3N2OS
Molecular Weight302.32 g/mol
Exact Mass302.07
IUPAC Name2,4-dimethyl-5-[4-methylsulfanyl-3-(trifluoromethyl)phenyl]-1H-pyrazol-3-one
SMILESCSc1ccc(-c2[nH]n(C)c(=O)c2C)cc1C(F)(F)F
InChIInChI=1S/C13H13F3N2OS/c1-7-11(17-18(2)12(7)19)8-4-5-10(20-3)9(6-8)13(14,15)16/h4-6,17H,1-3H3
InChIKeyKLBPJSDQYXJCSA-UHFFFAOYSA-N
XLogP3.43
TPSA37.79 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.32
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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
2-benzyl-4-[(4-methylsulfanylphenyl)methyl]-5-(trifluoromethyl)-1H-pyrazol-3-one
CID 10738415
2-(2,2,2-Trifluoroethyl)-1,4-dihydrothiochromeno[4,3-c]pyrazol-3-one
CID 44380229
2-Methyl-1,4-dihydrothiochromeno[4,3-c]pyrazol-3-one
CID 44380445
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
4-[(5-Hydroxy-1-methyl-3-trifluoromethylpyrazol-4-yl)-methylsulfonyl]toluene
CID 68883932
5-(3-fluoro-4-methylsulfanylphenyl)-2,4-dimethyl-1H-pyrazol-3-one
CID 118538058
2,4-dimethyl-5-[3-(trifluoromethyl)phenyl]-1H-pyrazol-3-one
CID 118538167
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

Frequently Asked Questions

What is the IUPAC name of 2,4-dimethyl-5-[4-methylsulfanyl-3-(trifluoromethyl)phenyl]-1H-pyrazol-3-one?
The IUPAC name of 2,4-dimethyl-5-[4-methylsulfanyl-3-(trifluoromethyl)phenyl]-1H-pyrazol-3-one (CID 118537998) is 2,4-dimethyl-5-[4-methylsulfanyl-3-(trifluoromethyl)phenyl]-1H-pyrazol-3-one.
What is the SMILES notation for 2,4-dimethyl-5-[4-methylsulfanyl-3-(trifluoromethyl)phenyl]-1H-pyrazol-3-one?
The canonical SMILES for 2,4-dimethyl-5-[4-methylsulfanyl-3-(trifluoromethyl)phenyl]-1H-pyrazol-3-one is CSc1ccc(-c2[nH]n(C)c(=O)c2C)cc1C(F)(F)F.
What is the InChIKey of 2,4-dimethyl-5-[4-methylsulfanyl-3-(trifluoromethyl)phenyl]-1H-pyrazol-3-one?
The InChIKey is KLBPJSDQYXJCSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F3N2OS/c1-7-11(17-18(2)12(7)19)8-4-5-10(20-3)9(6-8)13(14,15)16/h4-6,17H,1-3H3.
What are the key properties of 2,4-dimethyl-5-[4-methylsulfanyl-3-(trifluoromethyl)phenyl]-1H-pyrazol-3-one?
2,4-dimethyl-5-[4-methylsulfanyl-3-(trifluoromethyl)phenyl]-1H-pyrazol-3-one has a molecular weight of 302.32 g/mol, XLogP of 3.43, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dimethyl-5-[4-methylsulfanyl-3-(trifluoromethyl)phenyl]-1H-pyrazol-3-one is sourced from PubChem (CID 118537998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).