3-bromo-1-methyl-5-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]pyrazole

C17H18BrF3N2O3S — CID 118434311

IUPAC3-bromo-1-methyl-5-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]pyrazole
SMILESCn1nc(Br)cc1C1CC(C)(S(=O)(=O)c2cccc(C(F)(F)F)c2)CCO1
InChIInChI=1S/C17H18BrF3N2O3S/c1-16(6-7-26-14(10-16)13-9-15(18)22-23(13)2)27(24,25)12-5-3-4-11(8-12)17(19,20)21/h3-5,8-9,14H,6-7,10H2,1-2H3
InChIKeyQZGNCBYDLPDBIF-UHFFFAOYSA-N
MW467.31 g/mol
LogP4.29
Rot. Bonds3

About 3-bromo-1-methyl-5-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]pyrazole

3-bromo-1-methyl-5-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]pyrazole (PubChem CID 118434311) has the molecular formula C17H18BrF3N2O3S and a molecular weight of 467.31 g/mol. Its IUPAC name is 3-bromo-1-methyl-5-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]pyrazole.

Molecular Properties

Compound Name3-bromo-1-methyl-5-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]pyrazole
PubChem CID118434311
Molecular FormulaC17H18BrF3N2O3S
Molecular Weight467.31 g/mol
Exact Mass466.02
IUPAC Name3-bromo-1-methyl-5-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]pyrazole
SMILESCn1nc(Br)cc1C1CC(C)(S(=O)(=O)c2cccc(C(F)(F)F)c2)CCO1
InChIInChI=1S/C17H18BrF3N2O3S/c1-16(6-7-26-14(10-16)13-9-15(18)22-23(13)2)27(24,25)12-5-3-4-11(8-12)17(19,20)21/h3-5,8-9,14H,6-7,10H2,1-2H3
InChIKeyQZGNCBYDLPDBIF-UHFFFAOYSA-N
XLogP4.29
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.31
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-1-methyl-5-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]pyrazole?
The IUPAC name of 3-bromo-1-methyl-5-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]pyrazole (CID 118434311) is 3-bromo-1-methyl-5-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]pyrazole.
What is the SMILES notation for 3-bromo-1-methyl-5-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]pyrazole?
The canonical SMILES for 3-bromo-1-methyl-5-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]pyrazole is Cn1nc(Br)cc1C1CC(C)(S(=O)(=O)c2cccc(C(F)(F)F)c2)CCO1.
What is the InChIKey of 3-bromo-1-methyl-5-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]pyrazole?
The InChIKey is QZGNCBYDLPDBIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18BrF3N2O3S/c1-16(6-7-26-14(10-16)13-9-15(18)22-23(13)2)27(24,25)12-5-3-4-11(8-12)17(19,20)21/h3-5,8-9,14H,6-7,10H2,1-2H3.
What are the key properties of 3-bromo-1-methyl-5-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]pyrazole?
3-bromo-1-methyl-5-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]pyrazole has a molecular weight of 467.31 g/mol, XLogP of 4.29, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-1-methyl-5-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]pyrazole is sourced from PubChem (CID 118434311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).