2-[1,3-dimethyl-4-[2-(methylsulfonylmethyl)-4-(trifluoromethyl)benzoyl]pyrazol-5-yl]oxy-1-[4-(trifluoromethyl)phenyl]ethanone

C24H20F6N2O5S — CID 58764946

IUPAC2-[1,3-dimethyl-4-[2-(methylsulfonylmethyl)-4-(trifluoromethyl)benzoyl]pyrazol-5-yl]oxy-1-[4-(trifluoromethyl)phenyl]ethanone
SMILESCc1nn(C)c(OCC(=O)c2ccc(C(F)(F)F)cc2)c1C(=O)c1ccc(C(F)(F)F)cc1CS(C)(=O)=O
InChIInChI=1S/C24H20F6N2O5S/c1-13-20(21(34)18-9-8-17(24(28,29)30)10-15(18)12-38(3,35)36)22(32(2)31-13)37-11-19(33)14-4-6-16(7-5-14)23(25,26)27/h4-10H,11-12H2,1-3H3
InChIKeyDGLXJOTYLHVRJI-UHFFFAOYSA-N
MW562.49 g/mol
LogP4.80
Rot. Bonds8

About 2-[1,3-dimethyl-4-[2-(methylsulfonylmethyl)-4-(trifluoromethyl)benzoyl]pyrazol-5-yl]oxy-1-[4-(trifluoromethyl)phenyl]ethanone

2-[1,3-dimethyl-4-[2-(methylsulfonylmethyl)-4-(trifluoromethyl)benzoyl]pyrazol-5-yl]oxy-1-[4-(trifluoromethyl)phenyl]ethanone (PubChem CID 58764946) has the molecular formula C24H20F6N2O5S and a molecular weight of 562.49 g/mol. Its IUPAC name is 2-[1,3-dimethyl-4-[2-(methylsulfonylmethyl)-4-(trifluoromethyl)benzoyl]pyrazol-5-yl]oxy-1-[4-(trifluoromethyl)phenyl]ethanone.

Molecular Properties

Compound Name2-[1,3-dimethyl-4-[2-(methylsulfonylmethyl)-4-(trifluoromethyl)benzoyl]pyrazol-5-yl]oxy-1-[4-(trifluoromethyl)phenyl]ethanone
PubChem CID58764946
Molecular FormulaC24H20F6N2O5S
Molecular Weight562.49 g/mol
Exact Mass562.10
IUPAC Name2-[1,3-dimethyl-4-[2-(methylsulfonylmethyl)-4-(trifluoromethyl)benzoyl]pyrazol-5-yl]oxy-1-[4-(trifluoromethyl)phenyl]ethanone
SMILESCc1nn(C)c(OCC(=O)c2ccc(C(F)(F)F)cc2)c1C(=O)c1ccc(C(F)(F)F)cc1CS(C)(=O)=O
InChIInChI=1S/C24H20F6N2O5S/c1-13-20(21(34)18-9-8-17(24(28,29)30)10-15(18)12-38(3,35)36)22(32(2)31-13)37-11-19(33)14-4-6-16(7-5-14)23(25,26)27/h4-10H,11-12H2,1-3H3
InChIKeyDGLXJOTYLHVRJI-UHFFFAOYSA-N
XLogP4.80
TPSA95.33 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.49
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[1,3-dimethyl-4-[2-(methylsulfonylmethyl)-4-(trifluoromethyl)benzoyl]pyrazol-5-yl]oxy-1-[4-(trifluoromethyl)phenyl]ethanone?
The IUPAC name of 2-[1,3-dimethyl-4-[2-(methylsulfonylmethyl)-4-(trifluoromethyl)benzoyl]pyrazol-5-yl]oxy-1-[4-(trifluoromethyl)phenyl]ethanone (CID 58764946) is 2-[1,3-dimethyl-4-[2-(methylsulfonylmethyl)-4-(trifluoromethyl)benzoyl]pyrazol-5-yl]oxy-1-[4-(trifluoromethyl)phenyl]ethanone.
What is the SMILES notation for 2-[1,3-dimethyl-4-[2-(methylsulfonylmethyl)-4-(trifluoromethyl)benzoyl]pyrazol-5-yl]oxy-1-[4-(trifluoromethyl)phenyl]ethanone?
The canonical SMILES for 2-[1,3-dimethyl-4-[2-(methylsulfonylmethyl)-4-(trifluoromethyl)benzoyl]pyrazol-5-yl]oxy-1-[4-(trifluoromethyl)phenyl]ethanone is Cc1nn(C)c(OCC(=O)c2ccc(C(F)(F)F)cc2)c1C(=O)c1ccc(C(F)(F)F)cc1CS(C)(=O)=O.
What is the InChIKey of 2-[1,3-dimethyl-4-[2-(methylsulfonylmethyl)-4-(trifluoromethyl)benzoyl]pyrazol-5-yl]oxy-1-[4-(trifluoromethyl)phenyl]ethanone?
The InChIKey is DGLXJOTYLHVRJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20F6N2O5S/c1-13-20(21(34)18-9-8-17(24(28,29)30)10-15(18)12-38(3,35)36)22(32(2)31-13)37-11-19(33)14-4-6-16(7-5-14)23(25,26)27/h4-10H,11-12H2,1-3H3.
What are the key properties of 2-[1,3-dimethyl-4-[2-(methylsulfonylmethyl)-4-(trifluoromethyl)benzoyl]pyrazol-5-yl]oxy-1-[4-(trifluoromethyl)phenyl]ethanone?
2-[1,3-dimethyl-4-[2-(methylsulfonylmethyl)-4-(trifluoromethyl)benzoyl]pyrazol-5-yl]oxy-1-[4-(trifluoromethyl)phenyl]ethanone has a molecular weight of 562.49 g/mol, XLogP of 4.80, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1,3-dimethyl-4-[2-(methylsulfonylmethyl)-4-(trifluoromethyl)benzoyl]pyrazol-5-yl]oxy-1-[4-(trifluoromethyl)phenyl]ethanone is sourced from PubChem (CID 58764946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).