2-(benzenesulfonyl)-1-[3-tert-butyl-1-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]pyrazol-5-yl]ethanone

C24H25F3N2O3S — CID 160679078

IUPAC2-(benzenesulfonyl)-1-[3-tert-butyl-1-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]pyrazol-5-yl]ethanone
SMILESCc1c(Cn2nc(C(C)(C)C)cc2C(=O)CS(=O)(=O)c2ccccc2)cccc1C(F)(F)F
InChIInChI=1S/C24H25F3N2O3S/c1-16-17(9-8-12-19(16)24(25,26)27)14-29-20(13-22(28-29)23(2,3)4)21(30)15-33(31,32)18-10-6-5-7-11-18/h5-13H,14-15H2,1-4H3
InChIKeyRNXCWMQSHGYLOH-UHFFFAOYSA-N
MW478.54 g/mol
LogP5.21
Rot. Bonds6

About 2-(benzenesulfonyl)-1-[3-tert-butyl-1-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]pyrazol-5-yl]ethanone

2-(benzenesulfonyl)-1-[3-tert-butyl-1-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]pyrazol-5-yl]ethanone (PubChem CID 160679078) has the molecular formula C24H25F3N2O3S and a molecular weight of 478.54 g/mol. Its IUPAC name is 2-(benzenesulfonyl)-1-[3-tert-butyl-1-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]pyrazol-5-yl]ethanone.

Molecular Properties

Compound Name2-(benzenesulfonyl)-1-[3-tert-butyl-1-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]pyrazol-5-yl]ethanone
PubChem CID160679078
Molecular FormulaC24H25F3N2O3S
Molecular Weight478.54 g/mol
Exact Mass478.15
IUPAC Name2-(benzenesulfonyl)-1-[3-tert-butyl-1-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]pyrazol-5-yl]ethanone
SMILESCc1c(Cn2nc(C(C)(C)C)cc2C(=O)CS(=O)(=O)c2ccccc2)cccc1C(F)(F)F
InChIInChI=1S/C24H25F3N2O3S/c1-16-17(9-8-12-19(16)24(25,26)27)14-29-20(13-22(28-29)23(2,3)4)21(30)15-33(31,32)18-10-6-5-7-11-18/h5-13H,14-15H2,1-4H3
InChIKeyRNXCWMQSHGYLOH-UHFFFAOYSA-N
XLogP5.21
TPSA69.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.54
LogP ≤ 55.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(benzenesulfonyl)-1-[3-tert-butyl-1-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]pyrazol-5-yl]ethanone?
The IUPAC name of 2-(benzenesulfonyl)-1-[3-tert-butyl-1-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]pyrazol-5-yl]ethanone (CID 160679078) is 2-(benzenesulfonyl)-1-[3-tert-butyl-1-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]pyrazol-5-yl]ethanone.
What is the SMILES notation for 2-(benzenesulfonyl)-1-[3-tert-butyl-1-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]pyrazol-5-yl]ethanone?
The canonical SMILES for 2-(benzenesulfonyl)-1-[3-tert-butyl-1-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]pyrazol-5-yl]ethanone is Cc1c(Cn2nc(C(C)(C)C)cc2C(=O)CS(=O)(=O)c2ccccc2)cccc1C(F)(F)F.
What is the InChIKey of 2-(benzenesulfonyl)-1-[3-tert-butyl-1-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]pyrazol-5-yl]ethanone?
The InChIKey is RNXCWMQSHGYLOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25F3N2O3S/c1-16-17(9-8-12-19(16)24(25,26)27)14-29-20(13-22(28-29)23(2,3)4)21(30)15-33(31,32)18-10-6-5-7-11-18/h5-13H,14-15H2,1-4H3.
What are the key properties of 2-(benzenesulfonyl)-1-[3-tert-butyl-1-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]pyrazol-5-yl]ethanone?
2-(benzenesulfonyl)-1-[3-tert-butyl-1-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]pyrazol-5-yl]ethanone has a molecular weight of 478.54 g/mol, XLogP of 5.21, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzenesulfonyl)-1-[3-tert-butyl-1-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]pyrazol-5-yl]ethanone is sourced from PubChem (CID 160679078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).