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

C18H21F3N2O5S2 — CID 118434255

IUPAC1-methyl-3-methylsulfonyl-5-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]pyrazole
SMILESCn1nc(S(C)(=O)=O)cc1C1CC(C)(S(=O)(=O)c2cccc(C(F)(F)F)c2)CCO1
InChIInChI=1S/C18H21F3N2O5S2/c1-17(30(26,27)13-6-4-5-12(9-13)18(19,20)21)7-8-28-15(11-17)14-10-16(22-23(14)2)29(3,24)25/h4-6,9-10,15H,7-8,11H2,1-3H3
InChIKeyYUFHFIUIIROVJA-UHFFFAOYSA-N
MW466.50 g/mol
LogP2.93
Rot. Bonds4

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

1-methyl-3-methylsulfonyl-5-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]pyrazole (PubChem CID 118434255) has the molecular formula C18H21F3N2O5S2 and a molecular weight of 466.50 g/mol. Its IUPAC name is 1-methyl-3-methylsulfonyl-5-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]pyrazole.

Molecular Properties

Compound Name1-methyl-3-methylsulfonyl-5-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]pyrazole
PubChem CID118434255
Molecular FormulaC18H21F3N2O5S2
Molecular Weight466.50 g/mol
Exact Mass466.08
IUPAC Name1-methyl-3-methylsulfonyl-5-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]pyrazole
SMILESCn1nc(S(C)(=O)=O)cc1C1CC(C)(S(=O)(=O)c2cccc(C(F)(F)F)c2)CCO1
InChIInChI=1S/C18H21F3N2O5S2/c1-17(30(26,27)13-6-4-5-12(9-13)18(19,20)21)7-8-28-15(11-17)14-10-16(22-23(14)2)29(3,24)25/h4-6,9-10,15H,7-8,11H2,1-3H3
InChIKeyYUFHFIUIIROVJA-UHFFFAOYSA-N
XLogP2.93
TPSA95.33 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.50
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-methylsulfonyl-5-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]pyrazole?
The IUPAC name of 1-methyl-3-methylsulfonyl-5-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]pyrazole (CID 118434255) is 1-methyl-3-methylsulfonyl-5-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]pyrazole.
What is the SMILES notation for 1-methyl-3-methylsulfonyl-5-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]pyrazole?
The canonical SMILES for 1-methyl-3-methylsulfonyl-5-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]pyrazole is Cn1nc(S(C)(=O)=O)cc1C1CC(C)(S(=O)(=O)c2cccc(C(F)(F)F)c2)CCO1.
What is the InChIKey of 1-methyl-3-methylsulfonyl-5-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]pyrazole?
The InChIKey is YUFHFIUIIROVJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21F3N2O5S2/c1-17(30(26,27)13-6-4-5-12(9-13)18(19,20)21)7-8-28-15(11-17)14-10-16(22-23(14)2)29(3,24)25/h4-6,9-10,15H,7-8,11H2,1-3H3.
What are the key properties of 1-methyl-3-methylsulfonyl-5-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]pyrazole?
1-methyl-3-methylsulfonyl-5-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]pyrazole has a molecular weight of 466.50 g/mol, XLogP of 2.93, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-methylsulfonyl-5-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]pyrazole is sourced from PubChem (CID 118434255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).