2-ethyl-4-[2-(methylsulfonylmethyl)-4-(trifluoromethyl)benzoyl]-1H-pyrazol-3-one

C15H15F3N2O4S — CID 11717759

IUPAC2-ethyl-4-[2-(methylsulfonylmethyl)-4-(trifluoromethyl)benzoyl]-1H-pyrazol-3-one
SMILESCCn1[nH]cc(C(=O)c2ccc(C(F)(F)F)cc2CS(C)(=O)=O)c1=O
InChIInChI=1S/C15H15F3N2O4S/c1-3-20-14(22)12(7-19-20)13(21)11-5-4-10(15(16,17)18)6-9(11)8-25(2,23)24/h4-7,19H,3,8H2,1-2H3
InChIKeyYDCKWNQVQALHAU-UHFFFAOYSA-N
MW376.36 g/mol
LogP1.99
Rot. Bonds5

About 2-ethyl-4-[2-(methylsulfonylmethyl)-4-(trifluoromethyl)benzoyl]-1H-pyrazol-3-one

2-ethyl-4-[2-(methylsulfonylmethyl)-4-(trifluoromethyl)benzoyl]-1H-pyrazol-3-one (PubChem CID 11717759) has the molecular formula C15H15F3N2O4S and a molecular weight of 376.36 g/mol. Its IUPAC name is 2-ethyl-4-[2-(methylsulfonylmethyl)-4-(trifluoromethyl)benzoyl]-1H-pyrazol-3-one.

Molecular Properties

Compound Name2-ethyl-4-[2-(methylsulfonylmethyl)-4-(trifluoromethyl)benzoyl]-1H-pyrazol-3-one
PubChem CID11717759
Molecular FormulaC15H15F3N2O4S
Molecular Weight376.36 g/mol
Exact Mass376.07
IUPAC Name2-ethyl-4-[2-(methylsulfonylmethyl)-4-(trifluoromethyl)benzoyl]-1H-pyrazol-3-one
SMILESCCn1[nH]cc(C(=O)c2ccc(C(F)(F)F)cc2CS(C)(=O)=O)c1=O
InChIInChI=1S/C15H15F3N2O4S/c1-3-20-14(22)12(7-19-20)13(21)11-5-4-10(15(16,17)18)6-9(11)8-25(2,23)24/h4-7,19H,3,8H2,1-2H3
InChIKeyYDCKWNQVQALHAU-UHFFFAOYSA-N
XLogP1.99
TPSA89.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.36
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-ethyl-4-[2-(methylsulfonylmethyl)-4-(trifluoromethyl)benzoyl]-1H-pyrazol-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-ethyl-4-(3-fluoro-2-methyl-4-methylsulfonylbenzoyl)-1H-pyrazol-3-one
CID 14254468
4-(3-fluoro-2-methyl-4-methylsulfonylbenzoyl)-2-methyl-1H-pyrazol-3-one
CID 14300667
2-ethyl-4-[3,3,8-trimethyl-1,1,4-trioxo-5-(trifluoromethyl)-2H-thiochromene-6-carbonyl]-1H-pyrazol-3-one
CID 15477812
2-ethyl-4-[2-methyl-4-methylsulfonyl-3-[4-(trifluoromethyl)phenyl]benzoyl]-1H-pyrazol-3-one
CID 15538312
4-(4-Trifluoromethyl-2-methylsulfonylbenzoyl)-5-hydroxy-1-ethyl-3-methylpyrazole
CID 18466532
2-ethyl-4-[3-(4-fluorophenyl)-2-methyl-4-methylsulfonylbenzoyl]-1H-pyrazol-3-one
CID 21183175
2-ethyl-4-[3-(2-fluorophenyl)-2-methyl-4-methylsulfonylbenzoyl]-1H-pyrazol-3-one
CID 21183204
2-ethyl-4-[2-methyl-3-methylsulfonyl-4-(trifluoromethyl)benzoyl]-1H-pyrazol-3-one
CID 25022362
2-methyl-4-[2-methyl-3-methylsulfinyl-4-(1,1,2,2,2-pentafluoroethyl)benzoyl]-1H-pyrazol-3-one
CID 56599275
2-ethyl-4-[3-fluoro-2-methyl-4-(trifluoromethyl)benzoyl]-1H-pyrazol-3-one
CID 57611720
4-[3-fluoro-2-methyl-4-(trifluoromethyl)benzoyl]-2-methyl-1H-pyrazol-3-one
CID 57611721
2-methyl-4-[2-methyl-3-methylsulfonyl-4-(trifluoromethyl)benzoyl]-1H-pyrazol-3-one
CID 57611722

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-4-[2-(methylsulfonylmethyl)-4-(trifluoromethyl)benzoyl]-1H-pyrazol-3-one?
The IUPAC name of 2-ethyl-4-[2-(methylsulfonylmethyl)-4-(trifluoromethyl)benzoyl]-1H-pyrazol-3-one (CID 11717759) is 2-ethyl-4-[2-(methylsulfonylmethyl)-4-(trifluoromethyl)benzoyl]-1H-pyrazol-3-one.
What is the SMILES notation for 2-ethyl-4-[2-(methylsulfonylmethyl)-4-(trifluoromethyl)benzoyl]-1H-pyrazol-3-one?
The canonical SMILES for 2-ethyl-4-[2-(methylsulfonylmethyl)-4-(trifluoromethyl)benzoyl]-1H-pyrazol-3-one is CCn1[nH]cc(C(=O)c2ccc(C(F)(F)F)cc2CS(C)(=O)=O)c1=O.
What is the InChIKey of 2-ethyl-4-[2-(methylsulfonylmethyl)-4-(trifluoromethyl)benzoyl]-1H-pyrazol-3-one?
The InChIKey is YDCKWNQVQALHAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15F3N2O4S/c1-3-20-14(22)12(7-19-20)13(21)11-5-4-10(15(16,17)18)6-9(11)8-25(2,23)24/h4-7,19H,3,8H2,1-2H3.
What are the key properties of 2-ethyl-4-[2-(methylsulfonylmethyl)-4-(trifluoromethyl)benzoyl]-1H-pyrazol-3-one?
2-ethyl-4-[2-(methylsulfonylmethyl)-4-(trifluoromethyl)benzoyl]-1H-pyrazol-3-one has a molecular weight of 376.36 g/mol, XLogP of 1.99, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-4-[2-(methylsulfonylmethyl)-4-(trifluoromethyl)benzoyl]-1H-pyrazol-3-one is sourced from PubChem (CID 11717759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).