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

C23H21F3N2O5S — CID 58764962

IUPAC2-[1,3-dimethyl-4-[2-(methylsulfonylmethyl)-4-(trifluoromethyl)benzoyl]pyrazol-5-yl]oxy-1-phenylethanone
SMILESCc1nn(C)c(OCC(=O)c2ccccc2)c1C(=O)c1ccc(C(F)(F)F)cc1CS(C)(=O)=O
InChIInChI=1S/C23H21F3N2O5S/c1-14-20(22(28(2)27-14)33-12-19(29)15-7-5-4-6-8-15)21(30)18-10-9-17(23(24,25)26)11-16(18)13-34(3,31)32/h4-11H,12-13H2,1-3H3
InChIKeyCZGDVRGDXCOYDX-UHFFFAOYSA-N
MW494.49 g/mol
LogP3.78
Rot. Bonds8

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

2-[1,3-dimethyl-4-[2-(methylsulfonylmethyl)-4-(trifluoromethyl)benzoyl]pyrazol-5-yl]oxy-1-phenylethanone (PubChem CID 58764962) has the molecular formula C23H21F3N2O5S and a molecular weight of 494.49 g/mol. Its IUPAC name is 2-[1,3-dimethyl-4-[2-(methylsulfonylmethyl)-4-(trifluoromethyl)benzoyl]pyrazol-5-yl]oxy-1-phenylethanone.

Molecular Properties

Compound Name2-[1,3-dimethyl-4-[2-(methylsulfonylmethyl)-4-(trifluoromethyl)benzoyl]pyrazol-5-yl]oxy-1-phenylethanone
PubChem CID58764962
Molecular FormulaC23H21F3N2O5S
Molecular Weight494.49 g/mol
Exact Mass494.11
IUPAC Name2-[1,3-dimethyl-4-[2-(methylsulfonylmethyl)-4-(trifluoromethyl)benzoyl]pyrazol-5-yl]oxy-1-phenylethanone
SMILESCc1nn(C)c(OCC(=O)c2ccccc2)c1C(=O)c1ccc(C(F)(F)F)cc1CS(C)(=O)=O
InChIInChI=1S/C23H21F3N2O5S/c1-14-20(22(28(2)27-14)33-12-19(29)15-7-5-4-6-8-15)21(30)18-10-9-17(23(24,25)26)11-16(18)13-34(3,31)32/h4-11H,12-13H2,1-3H3
InChIKeyCZGDVRGDXCOYDX-UHFFFAOYSA-N
XLogP3.78
TPSA95.33 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.49
LogP ≤ 53.78
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-phenylethanone?
The IUPAC name of 2-[1,3-dimethyl-4-[2-(methylsulfonylmethyl)-4-(trifluoromethyl)benzoyl]pyrazol-5-yl]oxy-1-phenylethanone (CID 58764962) is 2-[1,3-dimethyl-4-[2-(methylsulfonylmethyl)-4-(trifluoromethyl)benzoyl]pyrazol-5-yl]oxy-1-phenylethanone.
What is the SMILES notation for 2-[1,3-dimethyl-4-[2-(methylsulfonylmethyl)-4-(trifluoromethyl)benzoyl]pyrazol-5-yl]oxy-1-phenylethanone?
The canonical SMILES for 2-[1,3-dimethyl-4-[2-(methylsulfonylmethyl)-4-(trifluoromethyl)benzoyl]pyrazol-5-yl]oxy-1-phenylethanone is Cc1nn(C)c(OCC(=O)c2ccccc2)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-phenylethanone?
The InChIKey is CZGDVRGDXCOYDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F3N2O5S/c1-14-20(22(28(2)27-14)33-12-19(29)15-7-5-4-6-8-15)21(30)18-10-9-17(23(24,25)26)11-16(18)13-34(3,31)32/h4-11H,12-13H2,1-3H3.
What are the key properties of 2-[1,3-dimethyl-4-[2-(methylsulfonylmethyl)-4-(trifluoromethyl)benzoyl]pyrazol-5-yl]oxy-1-phenylethanone?
2-[1,3-dimethyl-4-[2-(methylsulfonylmethyl)-4-(trifluoromethyl)benzoyl]pyrazol-5-yl]oxy-1-phenylethanone has a molecular weight of 494.49 g/mol, XLogP of 3.78, 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-phenylethanone is sourced from PubChem (CID 58764962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).