2-methyl-4-[2-(methylsulfonylmethyl)-4-(trifluoromethoxy)benzoyl]-1H-pyrazol-3-one

C14H13F3N2O5S — CID 58764941

IUPAC2-methyl-4-[2-(methylsulfonylmethyl)-4-(trifluoromethoxy)benzoyl]-1H-pyrazol-3-one
SMILESCn1[nH]cc(C(=O)c2ccc(OC(F)(F)F)cc2CS(C)(=O)=O)c1=O
InChIInChI=1S/C14H13F3N2O5S/c1-19-13(21)11(6-18-19)12(20)10-4-3-9(24-14(15,16)17)5-8(10)7-25(2,22)23/h3-6,18H,7H2,1-2H3
InChIKeyCVPBWQBSKOJJTG-UHFFFAOYSA-N
MW378.33 g/mol
LogP1.39
Rot. Bonds5

About 2-methyl-4-[2-(methylsulfonylmethyl)-4-(trifluoromethoxy)benzoyl]-1H-pyrazol-3-one

2-methyl-4-[2-(methylsulfonylmethyl)-4-(trifluoromethoxy)benzoyl]-1H-pyrazol-3-one (PubChem CID 58764941) has the molecular formula C14H13F3N2O5S and a molecular weight of 378.33 g/mol. Its IUPAC name is 2-methyl-4-[2-(methylsulfonylmethyl)-4-(trifluoromethoxy)benzoyl]-1H-pyrazol-3-one.

Molecular Properties

Compound Name2-methyl-4-[2-(methylsulfonylmethyl)-4-(trifluoromethoxy)benzoyl]-1H-pyrazol-3-one
PubChem CID58764941
Molecular FormulaC14H13F3N2O5S
Molecular Weight378.33 g/mol
Exact Mass378.05
IUPAC Name2-methyl-4-[2-(methylsulfonylmethyl)-4-(trifluoromethoxy)benzoyl]-1H-pyrazol-3-one
SMILESCn1[nH]cc(C(=O)c2ccc(OC(F)(F)F)cc2CS(C)(=O)=O)c1=O
InChIInChI=1S/C14H13F3N2O5S/c1-19-13(21)11(6-18-19)12(20)10-4-3-9(24-14(15,16)17)5-8(10)7-25(2,22)23/h3-6,18H,7H2,1-2H3
InChIKeyCVPBWQBSKOJJTG-UHFFFAOYSA-N
XLogP1.39
TPSA98.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.33
LogP ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-ethyl-4-[2-methyl-4-methylsulfonyl-3-[4-(trifluoromethoxy)phenyl]benzoyl]-1H-pyrazol-3-one
CID 21183192
2,5-dimethyl-4-[2-(methylsulfonylmethyl)-4-(trifluoromethoxy)benzoyl]-1H-pyrazol-3-one
CID 58764953
2,5-dimethyl-4-[2-(methylsulfanylmethyl)-4-(trifluoromethoxy)benzoyl]-1H-pyrazol-3-one
CID 58764978
2-ethyl-4-[2-(methylsulfonylmethyl)-4-(trifluoromethoxy)benzoyl]-1H-pyrazol-3-one
CID 58764993
2-methyl-4-[2-(methylsulfanylmethyl)-4-(trifluoromethoxy)benzoyl]-1H-pyrazol-3-one
CID 58764996
2-ethyl-4-[2-(methylsulfanylmethyl)-4-(trifluoromethoxy)benzoyl]-1H-pyrazol-3-one
CID 58765008
5-Hydroxy-1-methylpyrazol-4-yl 3-(difluoromethoxy)-2-methyl-4-(methylsulfonyl)phenyl ketone
CID 67004255
2-methyl-4-[[2-(methylsulfanylmethyl)-4-(trifluoromethoxy)phenyl]methyl]-1H-pyrazol-3-one
CID 162578977

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-[2-(methylsulfonylmethyl)-4-(trifluoromethoxy)benzoyl]-1H-pyrazol-3-one?
The IUPAC name of 2-methyl-4-[2-(methylsulfonylmethyl)-4-(trifluoromethoxy)benzoyl]-1H-pyrazol-3-one (CID 58764941) is 2-methyl-4-[2-(methylsulfonylmethyl)-4-(trifluoromethoxy)benzoyl]-1H-pyrazol-3-one.
What is the SMILES notation for 2-methyl-4-[2-(methylsulfonylmethyl)-4-(trifluoromethoxy)benzoyl]-1H-pyrazol-3-one?
The canonical SMILES for 2-methyl-4-[2-(methylsulfonylmethyl)-4-(trifluoromethoxy)benzoyl]-1H-pyrazol-3-one is Cn1[nH]cc(C(=O)c2ccc(OC(F)(F)F)cc2CS(C)(=O)=O)c1=O.
What is the InChIKey of 2-methyl-4-[2-(methylsulfonylmethyl)-4-(trifluoromethoxy)benzoyl]-1H-pyrazol-3-one?
The InChIKey is CVPBWQBSKOJJTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13F3N2O5S/c1-19-13(21)11(6-18-19)12(20)10-4-3-9(24-14(15,16)17)5-8(10)7-25(2,22)23/h3-6,18H,7H2,1-2H3.
What are the key properties of 2-methyl-4-[2-(methylsulfonylmethyl)-4-(trifluoromethoxy)benzoyl]-1H-pyrazol-3-one?
2-methyl-4-[2-(methylsulfonylmethyl)-4-(trifluoromethoxy)benzoyl]-1H-pyrazol-3-one has a molecular weight of 378.33 g/mol, XLogP of 1.39, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-[2-(methylsulfonylmethyl)-4-(trifluoromethoxy)benzoyl]-1H-pyrazol-3-one is sourced from PubChem (CID 58764941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).