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

C15H15F3N2O3S — CID 58060985

IUPAC2,5-dimethyl-4-[2-methyl-3-methylsulfinyl-4-(trifluoromethyl)benzoyl]-1H-pyrazol-3-one
SMILESCc1[nH]n(C)c(=O)c1C(=O)c1ccc(C(F)(F)F)c(S(C)=O)c1C
InChIInChI=1S/C15H15F3N2O3S/c1-7-9(12(21)11-8(2)19-20(3)14(11)22)5-6-10(15(16,17)18)13(7)24(4)23/h5-6,19H,1-4H3
InChIKeyOLHSTRXHZUNLMS-UHFFFAOYSA-N
MW360.36 g/mol
LogP2.32
Rot. Bonds3

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

2,5-dimethyl-4-[2-methyl-3-methylsulfinyl-4-(trifluoromethyl)benzoyl]-1H-pyrazol-3-one (PubChem CID 58060985) has the molecular formula C15H15F3N2O3S and a molecular weight of 360.36 g/mol. Its IUPAC name is 2,5-dimethyl-4-[2-methyl-3-methylsulfinyl-4-(trifluoromethyl)benzoyl]-1H-pyrazol-3-one.

Molecular Properties

Compound Name2,5-dimethyl-4-[2-methyl-3-methylsulfinyl-4-(trifluoromethyl)benzoyl]-1H-pyrazol-3-one
PubChem CID58060985
Molecular FormulaC15H15F3N2O3S
Molecular Weight360.36 g/mol
Exact Mass360.08
IUPAC Name2,5-dimethyl-4-[2-methyl-3-methylsulfinyl-4-(trifluoromethyl)benzoyl]-1H-pyrazol-3-one
SMILESCc1[nH]n(C)c(=O)c1C(=O)c1ccc(C(F)(F)F)c(S(C)=O)c1C
InChIInChI=1S/C15H15F3N2O3S/c1-7-9(12(21)11-8(2)19-20(3)14(11)22)5-6-10(15(16,17)18)13(7)24(4)23/h5-6,19H,1-4H3
InChIKeyOLHSTRXHZUNLMS-UHFFFAOYSA-N
XLogP2.32
TPSA71.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.36
LogP ≤ 52.32
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
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-[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
2-ethyl-4-[2-methyl-3-methylsulfinyl-4-(trifluoromethyl)benzoyl]-1H-pyrazol-3-one
CID 58060977
(5-hydroxy-1-methyl-1H-pyrazol-4-yl)[2-methyl-3-(methylsulfinyl)-4-(trifluoromethyl)phenyl]methanone
CID 58060979
2,5-dimethyl-4-[2-methyl-3-methylsulfonyl-4-(trifluoromethyl)benzoyl]-1H-pyrazol-3-one
CID 58060987

Frequently Asked Questions

What is the IUPAC name of 2,5-dimethyl-4-[2-methyl-3-methylsulfinyl-4-(trifluoromethyl)benzoyl]-1H-pyrazol-3-one?
The IUPAC name of 2,5-dimethyl-4-[2-methyl-3-methylsulfinyl-4-(trifluoromethyl)benzoyl]-1H-pyrazol-3-one (CID 58060985) is 2,5-dimethyl-4-[2-methyl-3-methylsulfinyl-4-(trifluoromethyl)benzoyl]-1H-pyrazol-3-one.
What is the SMILES notation for 2,5-dimethyl-4-[2-methyl-3-methylsulfinyl-4-(trifluoromethyl)benzoyl]-1H-pyrazol-3-one?
The canonical SMILES for 2,5-dimethyl-4-[2-methyl-3-methylsulfinyl-4-(trifluoromethyl)benzoyl]-1H-pyrazol-3-one is Cc1[nH]n(C)c(=O)c1C(=O)c1ccc(C(F)(F)F)c(S(C)=O)c1C.
What is the InChIKey of 2,5-dimethyl-4-[2-methyl-3-methylsulfinyl-4-(trifluoromethyl)benzoyl]-1H-pyrazol-3-one?
The InChIKey is OLHSTRXHZUNLMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15F3N2O3S/c1-7-9(12(21)11-8(2)19-20(3)14(11)22)5-6-10(15(16,17)18)13(7)24(4)23/h5-6,19H,1-4H3.
What are the key properties of 2,5-dimethyl-4-[2-methyl-3-methylsulfinyl-4-(trifluoromethyl)benzoyl]-1H-pyrazol-3-one?
2,5-dimethyl-4-[2-methyl-3-methylsulfinyl-4-(trifluoromethyl)benzoyl]-1H-pyrazol-3-one has a molecular weight of 360.36 g/mol, XLogP of 2.32, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dimethyl-4-[2-methyl-3-methylsulfinyl-4-(trifluoromethyl)benzoyl]-1H-pyrazol-3-one is sourced from PubChem (CID 58060985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).