2-methyl-4-[2-(methylsulfanylmethyl)-4-(trifluoromethyl)benzoyl]-1H-pyrazol-3-one

C14H13F3N2O2S — CID 58764957

IUPAC2-methyl-4-[2-(methylsulfanylmethyl)-4-(trifluoromethyl)benzoyl]-1H-pyrazol-3-one
SMILESCSCc1cc(C(F)(F)F)ccc1C(=O)c1c[nH]n(C)c1=O
InChIInChI=1S/C14H13F3N2O2S/c1-19-13(21)11(6-18-19)12(20)10-4-3-9(14(15,16)17)5-8(10)7-22-2/h3-6,18H,7H2,1-2H3
InChIKeyOIIPLLTZIIUMDS-UHFFFAOYSA-N
MW330.33 g/mol
LogP2.83
Rot. Bonds4

About 2-methyl-4-[2-(methylsulfanylmethyl)-4-(trifluoromethyl)benzoyl]-1H-pyrazol-3-one

2-methyl-4-[2-(methylsulfanylmethyl)-4-(trifluoromethyl)benzoyl]-1H-pyrazol-3-one (PubChem CID 58764957) has the molecular formula C14H13F3N2O2S and a molecular weight of 330.33 g/mol. Its IUPAC name is 2-methyl-4-[2-(methylsulfanylmethyl)-4-(trifluoromethyl)benzoyl]-1H-pyrazol-3-one.

Molecular Properties

Compound Name2-methyl-4-[2-(methylsulfanylmethyl)-4-(trifluoromethyl)benzoyl]-1H-pyrazol-3-one
PubChem CID58764957
Molecular FormulaC14H13F3N2O2S
Molecular Weight330.33 g/mol
Exact Mass330.06
IUPAC Name2-methyl-4-[2-(methylsulfanylmethyl)-4-(trifluoromethyl)benzoyl]-1H-pyrazol-3-one
SMILESCSCc1cc(C(F)(F)F)ccc1C(=O)c1c[nH]n(C)c1=O
InChIInChI=1S/C14H13F3N2O2S/c1-19-13(21)11(6-18-19)12(20)10-4-3-9(14(15,16)17)5-8(10)7-22-2/h3-6,18H,7H2,1-2H3
InChIKeyOIIPLLTZIIUMDS-UHFFFAOYSA-N
XLogP2.83
TPSA54.86 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.33
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-[2-(methylsulfanylmethyl)-4-(trifluoromethyl)benzoyl]-1H-pyrazol-3-one?
The IUPAC name of 2-methyl-4-[2-(methylsulfanylmethyl)-4-(trifluoromethyl)benzoyl]-1H-pyrazol-3-one (CID 58764957) is 2-methyl-4-[2-(methylsulfanylmethyl)-4-(trifluoromethyl)benzoyl]-1H-pyrazol-3-one.
What is the SMILES notation for 2-methyl-4-[2-(methylsulfanylmethyl)-4-(trifluoromethyl)benzoyl]-1H-pyrazol-3-one?
The canonical SMILES for 2-methyl-4-[2-(methylsulfanylmethyl)-4-(trifluoromethyl)benzoyl]-1H-pyrazol-3-one is CSCc1cc(C(F)(F)F)ccc1C(=O)c1c[nH]n(C)c1=O.
What is the InChIKey of 2-methyl-4-[2-(methylsulfanylmethyl)-4-(trifluoromethyl)benzoyl]-1H-pyrazol-3-one?
The InChIKey is OIIPLLTZIIUMDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13F3N2O2S/c1-19-13(21)11(6-18-19)12(20)10-4-3-9(14(15,16)17)5-8(10)7-22-2/h3-6,18H,7H2,1-2H3.
What are the key properties of 2-methyl-4-[2-(methylsulfanylmethyl)-4-(trifluoromethyl)benzoyl]-1H-pyrazol-3-one?
2-methyl-4-[2-(methylsulfanylmethyl)-4-(trifluoromethyl)benzoyl]-1H-pyrazol-3-one has a molecular weight of 330.33 g/mol, XLogP of 2.83, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-[2-(methylsulfanylmethyl)-4-(trifluoromethyl)benzoyl]-1H-pyrazol-3-one is sourced from PubChem (CID 58764957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).