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

C23H18F6N2O5S — CID 58764938

IUPAC2-[1-methyl-4-[2-(methylsulfonylmethyl)-4-(trifluoromethyl)benzoyl]pyrazol-5-yl]oxy-1-[4-(trifluoromethyl)phenyl]ethanone
SMILESCn1ncc(C(=O)c2ccc(C(F)(F)F)cc2CS(C)(=O)=O)c1OCC(=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C23H18F6N2O5S/c1-31-21(36-11-19(32)13-3-5-15(6-4-13)22(24,25)26)18(10-30-31)20(33)17-8-7-16(23(27,28)29)9-14(17)12-37(2,34)35/h3-10H,11-12H2,1-2H3
InChIKeyVZYZDHYXUCJOAO-UHFFFAOYSA-N
MW548.46 g/mol
LogP4.49
Rot. Bonds8

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

2-[1-methyl-4-[2-(methylsulfonylmethyl)-4-(trifluoromethyl)benzoyl]pyrazol-5-yl]oxy-1-[4-(trifluoromethyl)phenyl]ethanone (PubChem CID 58764938) has the molecular formula C23H18F6N2O5S and a molecular weight of 548.46 g/mol. Its IUPAC name is 2-[1-methyl-4-[2-(methylsulfonylmethyl)-4-(trifluoromethyl)benzoyl]pyrazol-5-yl]oxy-1-[4-(trifluoromethyl)phenyl]ethanone.

Molecular Properties

Compound Name2-[1-methyl-4-[2-(methylsulfonylmethyl)-4-(trifluoromethyl)benzoyl]pyrazol-5-yl]oxy-1-[4-(trifluoromethyl)phenyl]ethanone
PubChem CID58764938
Molecular FormulaC23H18F6N2O5S
Molecular Weight548.46 g/mol
Exact Mass548.08
IUPAC Name2-[1-methyl-4-[2-(methylsulfonylmethyl)-4-(trifluoromethyl)benzoyl]pyrazol-5-yl]oxy-1-[4-(trifluoromethyl)phenyl]ethanone
SMILESCn1ncc(C(=O)c2ccc(C(F)(F)F)cc2CS(C)(=O)=O)c1OCC(=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C23H18F6N2O5S/c1-31-21(36-11-19(32)13-3-5-15(6-4-13)22(24,25)26)18(10-30-31)20(33)17-8-7-16(23(27,28)29)9-14(17)12-37(2,34)35/h3-10H,11-12H2,1-2H3
InChIKeyVZYZDHYXUCJOAO-UHFFFAOYSA-N
XLogP4.49
TPSA95.33 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.46
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[1-methyl-4-[2-(methylsulfonylmethyl)-4-(trifluoromethyl)benzoyl]pyrazol-5-yl]oxy-1-[4-(trifluoromethyl)phenyl]ethanone?
The IUPAC name of 2-[1-methyl-4-[2-(methylsulfonylmethyl)-4-(trifluoromethyl)benzoyl]pyrazol-5-yl]oxy-1-[4-(trifluoromethyl)phenyl]ethanone (CID 58764938) is 2-[1-methyl-4-[2-(methylsulfonylmethyl)-4-(trifluoromethyl)benzoyl]pyrazol-5-yl]oxy-1-[4-(trifluoromethyl)phenyl]ethanone.
What is the SMILES notation for 2-[1-methyl-4-[2-(methylsulfonylmethyl)-4-(trifluoromethyl)benzoyl]pyrazol-5-yl]oxy-1-[4-(trifluoromethyl)phenyl]ethanone?
The canonical SMILES for 2-[1-methyl-4-[2-(methylsulfonylmethyl)-4-(trifluoromethyl)benzoyl]pyrazol-5-yl]oxy-1-[4-(trifluoromethyl)phenyl]ethanone is Cn1ncc(C(=O)c2ccc(C(F)(F)F)cc2CS(C)(=O)=O)c1OCC(=O)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 2-[1-methyl-4-[2-(methylsulfonylmethyl)-4-(trifluoromethyl)benzoyl]pyrazol-5-yl]oxy-1-[4-(trifluoromethyl)phenyl]ethanone?
The InChIKey is VZYZDHYXUCJOAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18F6N2O5S/c1-31-21(36-11-19(32)13-3-5-15(6-4-13)22(24,25)26)18(10-30-31)20(33)17-8-7-16(23(27,28)29)9-14(17)12-37(2,34)35/h3-10H,11-12H2,1-2H3.
What are the key properties of 2-[1-methyl-4-[2-(methylsulfonylmethyl)-4-(trifluoromethyl)benzoyl]pyrazol-5-yl]oxy-1-[4-(trifluoromethyl)phenyl]ethanone?
2-[1-methyl-4-[2-(methylsulfonylmethyl)-4-(trifluoromethyl)benzoyl]pyrazol-5-yl]oxy-1-[4-(trifluoromethyl)phenyl]ethanone has a molecular weight of 548.46 g/mol, XLogP of 4.49, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-methyl-4-[2-(methylsulfonylmethyl)-4-(trifluoromethyl)benzoyl]pyrazol-5-yl]oxy-1-[4-(trifluoromethyl)phenyl]ethanone is sourced from PubChem (CID 58764938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).