2-methyl-4-[2-methyl-3-methylsulfinyl-4-(1,1,2,2,2-pentafluoroethyl)benzoyl]-1H-pyrazol-3-one

C15H13F5N2O3S — CID 56599275

IUPAC2-methyl-4-[2-methyl-3-methylsulfinyl-4-(1,1,2,2,2-pentafluoroethyl)benzoyl]-1H-pyrazol-3-one
SMILESCc1c(C(=O)c2c[nH]n(C)c2=O)ccc(C(F)(F)C(F)(F)F)c1S(C)=O
InChIInChI=1S/C15H13F5N2O3S/c1-7-8(11(23)9-6-21-22(2)13(9)24)4-5-10(12(7)26(3)25)14(16,17)15(18,19)20/h4-6,21H,1-3H3
InChIKeyUIOUYBJGQGZKJK-UHFFFAOYSA-N
MW396.34 g/mol
LogP2.64
Rot. Bonds4

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

2-methyl-4-[2-methyl-3-methylsulfinyl-4-(1,1,2,2,2-pentafluoroethyl)benzoyl]-1H-pyrazol-3-one (PubChem CID 56599275) has the molecular formula C15H13F5N2O3S and a molecular weight of 396.34 g/mol. Its IUPAC name is 2-methyl-4-[2-methyl-3-methylsulfinyl-4-(1,1,2,2,2-pentafluoroethyl)benzoyl]-1H-pyrazol-3-one.

Molecular Properties

Compound Name2-methyl-4-[2-methyl-3-methylsulfinyl-4-(1,1,2,2,2-pentafluoroethyl)benzoyl]-1H-pyrazol-3-one
PubChem CID56599275
Molecular FormulaC15H13F5N2O3S
Molecular Weight396.34 g/mol
Exact Mass396.06
IUPAC Name2-methyl-4-[2-methyl-3-methylsulfinyl-4-(1,1,2,2,2-pentafluoroethyl)benzoyl]-1H-pyrazol-3-one
SMILESCc1c(C(=O)c2c[nH]n(C)c2=O)ccc(C(F)(F)C(F)(F)F)c1S(C)=O
InChIInChI=1S/C15H13F5N2O3S/c1-7-8(11(23)9-6-21-22(2)13(9)24)4-5-10(12(7)26(3)25)14(16,17)15(18,19)20/h4-6,21H,1-3H3
InChIKeyUIOUYBJGQGZKJK-UHFFFAOYSA-N
XLogP2.64
TPSA71.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.34
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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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
5-cyclopropyl-2-methyl-4-[2-methylsulfonyl-4-(trifluoromethyl)benzoyl]-1H-pyrazol-3-one
CID 15452085
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
3-Cyclopropyl-1-methyl-4-(2-methylthio-4-trifluoromethylbenzoyl)-5-hydroxypyrazole
CID 19599105
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

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-[2-methyl-3-methylsulfinyl-4-(1,1,2,2,2-pentafluoroethyl)benzoyl]-1H-pyrazol-3-one?
The IUPAC name of 2-methyl-4-[2-methyl-3-methylsulfinyl-4-(1,1,2,2,2-pentafluoroethyl)benzoyl]-1H-pyrazol-3-one (CID 56599275) is 2-methyl-4-[2-methyl-3-methylsulfinyl-4-(1,1,2,2,2-pentafluoroethyl)benzoyl]-1H-pyrazol-3-one.
What is the SMILES notation for 2-methyl-4-[2-methyl-3-methylsulfinyl-4-(1,1,2,2,2-pentafluoroethyl)benzoyl]-1H-pyrazol-3-one?
The canonical SMILES for 2-methyl-4-[2-methyl-3-methylsulfinyl-4-(1,1,2,2,2-pentafluoroethyl)benzoyl]-1H-pyrazol-3-one is Cc1c(C(=O)c2c[nH]n(C)c2=O)ccc(C(F)(F)C(F)(F)F)c1S(C)=O.
What is the InChIKey of 2-methyl-4-[2-methyl-3-methylsulfinyl-4-(1,1,2,2,2-pentafluoroethyl)benzoyl]-1H-pyrazol-3-one?
The InChIKey is UIOUYBJGQGZKJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13F5N2O3S/c1-7-8(11(23)9-6-21-22(2)13(9)24)4-5-10(12(7)26(3)25)14(16,17)15(18,19)20/h4-6,21H,1-3H3.
What are the key properties of 2-methyl-4-[2-methyl-3-methylsulfinyl-4-(1,1,2,2,2-pentafluoroethyl)benzoyl]-1H-pyrazol-3-one?
2-methyl-4-[2-methyl-3-methylsulfinyl-4-(1,1,2,2,2-pentafluoroethyl)benzoyl]-1H-pyrazol-3-one has a molecular weight of 396.34 g/mol, XLogP of 2.64, 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-methyl-3-methylsulfinyl-4-(1,1,2,2,2-pentafluoroethyl)benzoyl]-1H-pyrazol-3-one is sourced from PubChem (CID 56599275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).