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

C15H15F3N2O3S — CID 58060977

IUPAC2-ethyl-4-[2-methyl-3-methylsulfinyl-4-(trifluoromethyl)benzoyl]-1H-pyrazol-3-one
SMILESCCn1[nH]cc(C(=O)c2ccc(C(F)(F)F)c(S(C)=O)c2C)c1=O
InChIInChI=1S/C15H15F3N2O3S/c1-4-20-14(22)10(7-19-20)12(21)9-5-6-11(15(16,17)18)13(8(9)2)24(3)23/h5-7,19H,4H2,1-3H3
InChIKeyRHPUQJNXHVMSRC-UHFFFAOYSA-N
MW360.36 g/mol
LogP2.49
Rot. Bonds4

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

2-ethyl-4-[2-methyl-3-methylsulfinyl-4-(trifluoromethyl)benzoyl]-1H-pyrazol-3-one (PubChem CID 58060977) has the molecular formula C15H15F3N2O3S and a molecular weight of 360.36 g/mol. Its IUPAC name is 2-ethyl-4-[2-methyl-3-methylsulfinyl-4-(trifluoromethyl)benzoyl]-1H-pyrazol-3-one.

Molecular Properties

Compound Name2-ethyl-4-[2-methyl-3-methylsulfinyl-4-(trifluoromethyl)benzoyl]-1H-pyrazol-3-one
PubChem CID58060977
Molecular FormulaC15H15F3N2O3S
Molecular Weight360.36 g/mol
Exact Mass360.08
IUPAC Name2-ethyl-4-[2-methyl-3-methylsulfinyl-4-(trifluoromethyl)benzoyl]-1H-pyrazol-3-one
SMILESCCn1[nH]cc(C(=O)c2ccc(C(F)(F)F)c(S(C)=O)c2C)c1=O
InChIInChI=1S/C15H15F3N2O3S/c1-4-20-14(22)10(7-19-20)12(21)9-5-6-11(15(16,17)18)13(8(9)2)24(3)23/h5-7,19H,4H2,1-3H3
InChIKeyRHPUQJNXHVMSRC-UHFFFAOYSA-N
XLogP2.49
TPSA71.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.36
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

Pyrasulfotole
CID 11693711
2-ethyl-4-[2-(methylsulfonylmethyl)-4-(trifluoromethyl)benzoyl]-1H-pyrazol-3-one
CID 11717759
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
4-[3,3-bis(fluoromethyl)-5-methyl-1,1,4-trioxo-2H-thiochromene-6-carbonyl]-2-ethyl-1H-pyrazol-3-one
CID 22118378
2-ethyl-4-(8-fluoro-5-methyl-4-oxo-2,3-dihydrothiochromene-6-carbonyl)-1H-pyrazol-3-one
CID 22118405
2-ethyl-4-(8-fluoro-5-methyl-1,1,4-trioxo-2,3-dihydrothiochromene-6-carbonyl)-1H-pyrazol-3-one
CID 22118414

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-4-[2-methyl-3-methylsulfinyl-4-(trifluoromethyl)benzoyl]-1H-pyrazol-3-one?
The IUPAC name of 2-ethyl-4-[2-methyl-3-methylsulfinyl-4-(trifluoromethyl)benzoyl]-1H-pyrazol-3-one (CID 58060977) is 2-ethyl-4-[2-methyl-3-methylsulfinyl-4-(trifluoromethyl)benzoyl]-1H-pyrazol-3-one.
What is the SMILES notation for 2-ethyl-4-[2-methyl-3-methylsulfinyl-4-(trifluoromethyl)benzoyl]-1H-pyrazol-3-one?
The canonical SMILES for 2-ethyl-4-[2-methyl-3-methylsulfinyl-4-(trifluoromethyl)benzoyl]-1H-pyrazol-3-one is CCn1[nH]cc(C(=O)c2ccc(C(F)(F)F)c(S(C)=O)c2C)c1=O.
What is the InChIKey of 2-ethyl-4-[2-methyl-3-methylsulfinyl-4-(trifluoromethyl)benzoyl]-1H-pyrazol-3-one?
The InChIKey is RHPUQJNXHVMSRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15F3N2O3S/c1-4-20-14(22)10(7-19-20)12(21)9-5-6-11(15(16,17)18)13(8(9)2)24(3)23/h5-7,19H,4H2,1-3H3.
What are the key properties of 2-ethyl-4-[2-methyl-3-methylsulfinyl-4-(trifluoromethyl)benzoyl]-1H-pyrazol-3-one?
2-ethyl-4-[2-methyl-3-methylsulfinyl-4-(trifluoromethyl)benzoyl]-1H-pyrazol-3-one has a molecular weight of 360.36 g/mol, XLogP of 2.49, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-4-[2-methyl-3-methylsulfinyl-4-(trifluoromethyl)benzoyl]-1H-pyrazol-3-one is sourced from PubChem (CID 58060977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).