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

C24H33F3N2O5S2 — CID 123472418

IUPAC1-(5-methylhexyl)-3-methylsulfonyl-5-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]pyrazole
SMILESCC(C)CCCCn1nc(S(C)(=O)=O)cc1C1CC(C)(S(=O)(=O)c2cccc(C(F)(F)F)c2)CCO1
InChIInChI=1S/C24H33F3N2O5S2/c1-17(2)8-5-6-12-29-20(15-22(28-29)35(4,30)31)21-16-23(3,11-13-34-21)36(32,33)19-10-7-9-18(14-19)24(25,26)27/h7,9-10,14-15,17,21H,5-6,8,11-13,16H2,1-4H3
InChIKeyYKIZTJNQBUBALG-UHFFFAOYSA-N
MW550.67 g/mol
LogP5.22
Rot. Bonds9

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

1-(5-methylhexyl)-3-methylsulfonyl-5-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]pyrazole (PubChem CID 123472418) has the molecular formula C24H33F3N2O5S2 and a molecular weight of 550.67 g/mol. Its IUPAC name is 1-(5-methylhexyl)-3-methylsulfonyl-5-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]pyrazole.

Molecular Properties

Compound Name1-(5-methylhexyl)-3-methylsulfonyl-5-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]pyrazole
PubChem CID123472418
Molecular FormulaC24H33F3N2O5S2
Molecular Weight550.67 g/mol
Exact Mass550.18
IUPAC Name1-(5-methylhexyl)-3-methylsulfonyl-5-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]pyrazole
SMILESCC(C)CCCCn1nc(S(C)(=O)=O)cc1C1CC(C)(S(=O)(=O)c2cccc(C(F)(F)F)c2)CCO1
InChIInChI=1S/C24H33F3N2O5S2/c1-17(2)8-5-6-12-29-20(15-22(28-29)35(4,30)31)21-16-23(3,11-13-34-21)36(32,33)19-10-7-9-18(14-19)24(25,26)27/h7,9-10,14-15,17,21H,5-6,8,11-13,16H2,1-4H3
InChIKeyYKIZTJNQBUBALG-UHFFFAOYSA-N
XLogP5.22
TPSA95.33 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.67
LogP ≤ 55.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(5-methylhexyl)-3-methylsulfonyl-5-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]pyrazole?
The IUPAC name of 1-(5-methylhexyl)-3-methylsulfonyl-5-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]pyrazole (CID 123472418) is 1-(5-methylhexyl)-3-methylsulfonyl-5-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]pyrazole.
What is the SMILES notation for 1-(5-methylhexyl)-3-methylsulfonyl-5-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]pyrazole?
The canonical SMILES for 1-(5-methylhexyl)-3-methylsulfonyl-5-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]pyrazole is CC(C)CCCCn1nc(S(C)(=O)=O)cc1C1CC(C)(S(=O)(=O)c2cccc(C(F)(F)F)c2)CCO1.
What is the InChIKey of 1-(5-methylhexyl)-3-methylsulfonyl-5-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]pyrazole?
The InChIKey is YKIZTJNQBUBALG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33F3N2O5S2/c1-17(2)8-5-6-12-29-20(15-22(28-29)35(4,30)31)21-16-23(3,11-13-34-21)36(32,33)19-10-7-9-18(14-19)24(25,26)27/h7,9-10,14-15,17,21H,5-6,8,11-13,16H2,1-4H3.
What are the key properties of 1-(5-methylhexyl)-3-methylsulfonyl-5-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]pyrazole?
1-(5-methylhexyl)-3-methylsulfonyl-5-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]pyrazole has a molecular weight of 550.67 g/mol, XLogP of 5.22, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-methylhexyl)-3-methylsulfonyl-5-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]pyrazole is sourced from PubChem (CID 123472418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).