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

C16H15F3N2O4S — CID 15452085

IUPAC5-cyclopropyl-2-methyl-4-[2-methylsulfonyl-4-(trifluoromethyl)benzoyl]-1H-pyrazol-3-one
SMILESCn1[nH]c(C2CC2)c(C(=O)c2ccc(C(F)(F)F)cc2S(C)(=O)=O)c1=O
InChIInChI=1S/C16H15F3N2O4S/c1-21-15(23)12(13(20-21)8-3-4-8)14(22)10-6-5-9(16(17,18)19)7-11(10)26(2,24)25/h5-8,20H,3-4H2,1-2H3
InChIKeyXWTNNQPRKIROIE-UHFFFAOYSA-N
MW388.37 g/mol
LogP2.24
Rot. Bonds4

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

5-cyclopropyl-2-methyl-4-[2-methylsulfonyl-4-(trifluoromethyl)benzoyl]-1H-pyrazol-3-one (PubChem CID 15452085) has the molecular formula C16H15F3N2O4S and a molecular weight of 388.37 g/mol. Its IUPAC name is 5-cyclopropyl-2-methyl-4-[2-methylsulfonyl-4-(trifluoromethyl)benzoyl]-1H-pyrazol-3-one.

Molecular Properties

Compound Name5-cyclopropyl-2-methyl-4-[2-methylsulfonyl-4-(trifluoromethyl)benzoyl]-1H-pyrazol-3-one
PubChem CID15452085
Molecular FormulaC16H15F3N2O4S
Molecular Weight388.37 g/mol
Exact Mass388.07
IUPAC Name5-cyclopropyl-2-methyl-4-[2-methylsulfonyl-4-(trifluoromethyl)benzoyl]-1H-pyrazol-3-one
SMILESCn1[nH]c(C2CC2)c(C(=O)c2ccc(C(F)(F)F)cc2S(C)(=O)=O)c1=O
InChIInChI=1S/C16H15F3N2O4S/c1-21-15(23)12(13(20-21)8-3-4-8)14(22)10-6-5-9(16(17,18)19)7-11(10)26(2,24)25/h5-8,20H,3-4H2,1-2H3
InChIKeyXWTNNQPRKIROIE-UHFFFAOYSA-N
XLogP2.24
TPSA89.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.37
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

Pyrasulfotole
CID 11693711
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
2,5-dimethyl-4-[2-methylsulfonyl-4-(trifluoromethyl)benzoyl]-4H-pyrazol-3-one
CID 58027510
(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-methylsulfinyl-4-(trifluoromethyl)benzoyl]-1H-pyrazol-3-one
CID 58060985
2,5-dimethyl-4-[2-methyl-3-methylsulfonyl-4-(trifluoromethyl)benzoyl]-1H-pyrazol-3-one
CID 58060987
2-methyl-4-[2-methyl-3-methylsulfonyl-4-(1,1,2,2,2-pentafluoroethyl)benzoyl]-1H-pyrazol-3-one
CID 58060988

Frequently Asked Questions

What is the IUPAC name of 5-cyclopropyl-2-methyl-4-[2-methylsulfonyl-4-(trifluoromethyl)benzoyl]-1H-pyrazol-3-one?
The IUPAC name of 5-cyclopropyl-2-methyl-4-[2-methylsulfonyl-4-(trifluoromethyl)benzoyl]-1H-pyrazol-3-one (CID 15452085) is 5-cyclopropyl-2-methyl-4-[2-methylsulfonyl-4-(trifluoromethyl)benzoyl]-1H-pyrazol-3-one.
What is the SMILES notation for 5-cyclopropyl-2-methyl-4-[2-methylsulfonyl-4-(trifluoromethyl)benzoyl]-1H-pyrazol-3-one?
The canonical SMILES for 5-cyclopropyl-2-methyl-4-[2-methylsulfonyl-4-(trifluoromethyl)benzoyl]-1H-pyrazol-3-one is Cn1[nH]c(C2CC2)c(C(=O)c2ccc(C(F)(F)F)cc2S(C)(=O)=O)c1=O.
What is the InChIKey of 5-cyclopropyl-2-methyl-4-[2-methylsulfonyl-4-(trifluoromethyl)benzoyl]-1H-pyrazol-3-one?
The InChIKey is XWTNNQPRKIROIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15F3N2O4S/c1-21-15(23)12(13(20-21)8-3-4-8)14(22)10-6-5-9(16(17,18)19)7-11(10)26(2,24)25/h5-8,20H,3-4H2,1-2H3.
What are the key properties of 5-cyclopropyl-2-methyl-4-[2-methylsulfonyl-4-(trifluoromethyl)benzoyl]-1H-pyrazol-3-one?
5-cyclopropyl-2-methyl-4-[2-methylsulfonyl-4-(trifluoromethyl)benzoyl]-1H-pyrazol-3-one has a molecular weight of 388.37 g/mol, XLogP of 2.24, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclopropyl-2-methyl-4-[2-methylsulfonyl-4-(trifluoromethyl)benzoyl]-1H-pyrazol-3-one is sourced from PubChem (CID 15452085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).