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

C14H13F3N2O4S — CID 71312429

IUPAC2,5-dimethyl-4-[2-methylsulfonyl-5-(trifluoromethyl)benzoyl]-1H-pyrazol-3-one
SMILESCc1[nH]n(C)c(=O)c1C(=O)c1cc(C(F)(F)F)ccc1S(C)(=O)=O
InChIInChI=1S/C14H13F3N2O4S/c1-7-11(13(21)19(2)18-7)12(20)9-6-8(14(15,16)17)4-5-10(9)24(3,22)23/h4-6,18H,1-3H3
InChIKeyFRCABOFVSVZGSJ-UHFFFAOYSA-N
MW362.33 g/mol
LogP1.68
Rot. Bonds3

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

2,5-dimethyl-4-[2-methylsulfonyl-5-(trifluoromethyl)benzoyl]-1H-pyrazol-3-one (PubChem CID 71312429) has the molecular formula C14H13F3N2O4S and a molecular weight of 362.33 g/mol. Its IUPAC name is 2,5-dimethyl-4-[2-methylsulfonyl-5-(trifluoromethyl)benzoyl]-1H-pyrazol-3-one.

Molecular Properties

Compound Name2,5-dimethyl-4-[2-methylsulfonyl-5-(trifluoromethyl)benzoyl]-1H-pyrazol-3-one
PubChem CID71312429
Molecular FormulaC14H13F3N2O4S
Molecular Weight362.33 g/mol
Exact Mass362.05
IUPAC Name2,5-dimethyl-4-[2-methylsulfonyl-5-(trifluoromethyl)benzoyl]-1H-pyrazol-3-one
SMILESCc1[nH]n(C)c(=O)c1C(=O)c1cc(C(F)(F)F)ccc1S(C)(=O)=O
InChIInChI=1S/C14H13F3N2O4S/c1-7-11(13(21)19(2)18-7)12(20)9-6-8(14(15,16)17)4-5-10(9)24(3,22)23/h4-6,18H,1-3H3
InChIKeyFRCABOFVSVZGSJ-UHFFFAOYSA-N
XLogP1.68
TPSA89.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.33
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

Pyrasulfotole
CID 11693711
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-[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
2-methyl-4-[2-methyl-3-methylsulfinyl-4-(1,1,2,2,2-pentafluoroethyl)benzoyl]-1H-pyrazol-3-one
CID 56599275
2-methyl-4-[2-methyl-3-methylsulfonyl-4-(trifluoromethyl)benzoyl]-1H-pyrazol-3-one
CID 57611722
(5-hydroxy-1-methyl-1H-pyrazol-4-yl)[2-methyl-3-(methylsulfinyl)-4-(trifluoromethyl)phenyl]methanone
CID 58060979

Frequently Asked Questions

What is the IUPAC name of 2,5-dimethyl-4-[2-methylsulfonyl-5-(trifluoromethyl)benzoyl]-1H-pyrazol-3-one?
The IUPAC name of 2,5-dimethyl-4-[2-methylsulfonyl-5-(trifluoromethyl)benzoyl]-1H-pyrazol-3-one (CID 71312429) is 2,5-dimethyl-4-[2-methylsulfonyl-5-(trifluoromethyl)benzoyl]-1H-pyrazol-3-one.
What is the SMILES notation for 2,5-dimethyl-4-[2-methylsulfonyl-5-(trifluoromethyl)benzoyl]-1H-pyrazol-3-one?
The canonical SMILES for 2,5-dimethyl-4-[2-methylsulfonyl-5-(trifluoromethyl)benzoyl]-1H-pyrazol-3-one is Cc1[nH]n(C)c(=O)c1C(=O)c1cc(C(F)(F)F)ccc1S(C)(=O)=O.
What is the InChIKey of 2,5-dimethyl-4-[2-methylsulfonyl-5-(trifluoromethyl)benzoyl]-1H-pyrazol-3-one?
The InChIKey is FRCABOFVSVZGSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13F3N2O4S/c1-7-11(13(21)19(2)18-7)12(20)9-6-8(14(15,16)17)4-5-10(9)24(3,22)23/h4-6,18H,1-3H3.
What are the key properties of 2,5-dimethyl-4-[2-methylsulfonyl-5-(trifluoromethyl)benzoyl]-1H-pyrazol-3-one?
2,5-dimethyl-4-[2-methylsulfonyl-5-(trifluoromethyl)benzoyl]-1H-pyrazol-3-one has a molecular weight of 362.33 g/mol, XLogP of 1.68, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dimethyl-4-[2-methylsulfonyl-5-(trifluoromethyl)benzoyl]-1H-pyrazol-3-one is sourced from PubChem (CID 71312429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).