3-bromo-1-(methoxymethyl)-5-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]pyrazole;1-(methoxymethyl)-3-methylsulfanyl-5-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]pyrazole;1-(methoxymethyl)-3-methylsulfonyl-5-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]pyrazole;5-methylsulfonyl-3-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]-2H-pyrrole

C74H86BrF12N7O19S7 — CID 160890566

IUPAC3-bromo-1-(methoxymethyl)-5-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]pyrazole;1-(methoxymethyl)-3-methylsulfanyl-5-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]pyrazole;1-(methoxymethyl)-3-methylsulfonyl-5-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]pyrazole;5-methylsulfonyl-3-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]-2H-pyrrole
SMILESCC1(S(=O)(=O)c2cccc(C(F)(F)F)c2)CCOC(C2=CC(S(C)(=O)=O)=NC2)C1.COCn1nc(Br)cc1C1CC(C)(S(=O)(=O)c2cccc(C(F)(F)F)c2)CCO1.COCn1nc(S(C)(=O)=O)cc1C1CC(C)(S(=O)(=O)c2cccc(C(F)(F)F)c2)CCO1.COCn1nc(SC)cc1C1CC(C)(S(=O)(=O)c2cccc(C(F)(F)F)c2)CCO1
InChIInChI=1S/C19H23F3N2O6S2.C19H23F3N2O4S2.C18H20BrF3N2O4S.C18H20F3NO5S2/c1-18(32(27,28)14-6-4-5-13(9-14)19(20,21)22)7-8-30-16(11-18)15-10-17(31(3,25)26)23-24(15)12-29-2;1-18(30(25,26)14-6-4-5-13(9-14)19(20,21)22)7-8-28-16(11-18)15-10-17(29-3)23-24(15)12-27-2;1-17(29(25,26)13-5-3-4-12(8-13)18(20,21)22)6-7-28-15(10-17)14-9-16(19)23-24(14)11-27-2;1-17(29(25,26)14-5-3-4-13(9-14)18(19,20)21)6-7-27-15(10-17)12-8-16(22-11-12)28(2,23)24/h4-6,9-10,16H,7-8,11-12H2,1-3H3;4-6,9-10,16H,7-8,11-12H2,1-3H3;2*3-5,8-9,15H,6-7,10-11H2,1-2H3
InChIKeySOFGQUPJFSTXJK-UHFFFAOYSA-N
MW1909.88 g/mol
LogP14.46
Rot. Bonds20

About 3-bromo-1-(methoxymethyl)-5-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]pyrazole;1-(methoxymethyl)-3-methylsulfanyl-5-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]pyrazole;1-(methoxymethyl)-3-methylsulfonyl-5-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]pyrazole;5-methylsulfonyl-3-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]-2H-pyrrole

3-bromo-1-(methoxymethyl)-5-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]pyrazole;1-(methoxymethyl)-3-methylsulfanyl-5-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]pyrazole;1-(methoxymethyl)-3-methylsulfonyl-5-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]pyrazole;5-methylsulfonyl-3-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]-2H-pyrrole (PubChem CID 160890566) has the molecular formula C74H86BrF12N7O19S7 and a molecular weight of 1909.88 g/mol. Its IUPAC name is 3-bromo-1-(methoxymethyl)-5-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]pyrazole;1-(methoxymethyl)-3-methylsulfanyl-5-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]pyrazole;1-(methoxymethyl)-3-methylsulfonyl-5-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]pyrazole;5-methylsulfonyl-3-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]-2H-pyrrole.

Molecular Properties

Compound Name3-bromo-1-(methoxymethyl)-5-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]pyrazole;1-(methoxymethyl)-3-methylsulfanyl-5-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]pyrazole;1-(methoxymethyl)-3-methylsulfonyl-5-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]pyrazole;5-methylsulfonyl-3-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]-2H-pyrrole
PubChem CID160890566
Molecular FormulaC74H86BrF12N7O19S7
Molecular Weight1909.88 g/mol
Exact Mass1907.30
IUPAC Name3-bromo-1-(methoxymethyl)-5-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]pyrazole;1-(methoxymethyl)-3-methylsulfanyl-5-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]pyrazole;1-(methoxymethyl)-3-methylsulfonyl-5-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]pyrazole;5-methylsulfonyl-3-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]-2H-pyrrole
SMILESCC1(S(=O)(=O)c2cccc(C(F)(F)F)c2)CCOC(C2=CC(S(C)(=O)=O)=NC2)C1.COCn1nc(Br)cc1C1CC(C)(S(=O)(=O)c2cccc(C(F)(F)F)c2)CCO1.COCn1nc(S(C)(=O)=O)cc1C1CC(C)(S(=O)(=O)c2cccc(C(F)(F)F)c2)CCO1.COCn1nc(SC)cc1C1CC(C)(S(=O)(=O)c2cccc(C(F)(F)F)c2)CCO1
InChIInChI=1S/C19H23F3N2O6S2.C19H23F3N2O4S2.C18H20BrF3N2O4S.C18H20F3NO5S2/c1-18(32(27,28)14-6-4-5-13(9-14)19(20,21)22)7-8-30-16(11-18)15-10-17(31(3,25)26)23-24(15)12-29-2;1-18(30(25,26)14-6-4-5-13(9-14)19(20,21)22)7-8-28-16(11-18)15-10-17(29-3)23-24(15)12-27-2;1-17(29(25,26)13-5-3-4-12(8-13)18(20,21)22)6-7-28-15(10-17)14-9-16(19)23-24(14)11-27-2;1-17(29(25,26)14-5-3-4-13(9-14)18(19,20)21)6-7-27-15(10-17)12-8-16(22-11-12)28(2,23)24/h4-6,9-10,16H,7-8,11-12H2,1-3H3;4-6,9-10,16H,7-8,11-12H2,1-3H3;2*3-5,8-9,15H,6-7,10-11H2,1-2H3
InChIKeySOFGQUPJFSTXJK-UHFFFAOYSA-N
XLogP14.46
TPSA335.27 Ų
H-Bond Donors
H-Bond Acceptors27
Rotatable Bonds20
Heavy Atoms120
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001909.88
LogP ≤ 514.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1027

Analyze 3-bromo-1-(methoxymethyl)-5-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]pyrazole;1-(methoxymethyl)-3-methylsulfanyl-5-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]pyrazole;1-(methoxymethyl)-3-methylsulfonyl-5-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]pyrazole;5-methylsulfonyl-3-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]-2H-pyrrole with MolForge

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Related Compounds

2-[1-(methoxymethyl)-5-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]pyrazol-3-yl]ethyl methanesulfonate
CID 126744620
2-[1-(methoxymethyl)-5-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]pyrazol-3-yl]acetonitrile
CID 126744644
1-benzyl-3-[(4-methoxyphenyl)methylsulfanyl]-5-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]pyrazole
CID 126744641
1-(methylsulfanylmethyl)-3-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]-5-(trifluoromethyl)pyrazole
CID 126744295
5-bromo-3-fluoro-2-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]pyridine
CID 118434304
[1-(2-hydroxyethyl)-5-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]pyrazol-3-yl]methanesulfinic acid
CID 135353552
2,2-dimethyl-3-[5-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]propanamide
CID 126744217
5-methylsulfonyl-2-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]-3-(trifluoromethyl)pyridine
CID 118434254
2-methyl-3-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]-1H-pyrazol-5-one
CID 118434295
3-chloro-5-methylsulfonyl-2-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]pyridine
CID 118434247
3-bromo-1-(methoxymethyl)-5-[4-[3-(trifluoromethyl)phenyl]sulfanyloxan-2-yl]pyrazole
CID 126744216
5-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]-1H-pyrazole
CID 129023668

Frequently Asked Questions

What is the IUPAC name of 3-bromo-1-(methoxymethyl)-5-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]pyrazole;1-(methoxymethyl)-3-methylsulfanyl-5-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]pyrazole;1-(methoxymethyl)-3-methylsulfonyl-5-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]pyrazole;5-methylsulfonyl-3-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]-2H-pyrrole?
The IUPAC name of 3-bromo-1-(methoxymethyl)-5-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]pyrazole;1-(methoxymethyl)-3-methylsulfanyl-5-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]pyrazole;1-(methoxymethyl)-3-methylsulfonyl-5-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]pyrazole;5-methylsulfonyl-3-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]-2H-pyrrole (CID 160890566) is 3-bromo-1-(methoxymethyl)-5-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]pyrazole;1-(methoxymethyl)-3-methylsulfanyl-5-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]pyrazole;1-(methoxymethyl)-3-methylsulfonyl-5-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]pyrazole;5-methylsulfonyl-3-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]-2H-pyrrole.
What is the SMILES notation for 3-bromo-1-(methoxymethyl)-5-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]pyrazole;1-(methoxymethyl)-3-methylsulfanyl-5-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]pyrazole;1-(methoxymethyl)-3-methylsulfonyl-5-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]pyrazole;5-methylsulfonyl-3-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]-2H-pyrrole?
The canonical SMILES for 3-bromo-1-(methoxymethyl)-5-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]pyrazole;1-(methoxymethyl)-3-methylsulfanyl-5-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]pyrazole;1-(methoxymethyl)-3-methylsulfonyl-5-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]pyrazole;5-methylsulfonyl-3-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]-2H-pyrrole is CC1(S(=O)(=O)c2cccc(C(F)(F)F)c2)CCOC(C2=CC(S(C)(=O)=O)=NC2)C1.COCn1nc(Br)cc1C1CC(C)(S(=O)(=O)c2cccc(C(F)(F)F)c2)CCO1.COCn1nc(S(C)(=O)=O)cc1C1CC(C)(S(=O)(=O)c2cccc(C(F)(F)F)c2)CCO1.COCn1nc(SC)cc1C1CC(C)(S(=O)(=O)c2cccc(C(F)(F)F)c2)CCO1.
What is the InChIKey of 3-bromo-1-(methoxymethyl)-5-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]pyrazole;1-(methoxymethyl)-3-methylsulfanyl-5-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]pyrazole;1-(methoxymethyl)-3-methylsulfonyl-5-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]pyrazole;5-methylsulfonyl-3-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]-2H-pyrrole?
The InChIKey is SOFGQUPJFSTXJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23F3N2O6S2.C19H23F3N2O4S2.C18H20BrF3N2O4S.C18H20F3NO5S2/c1-18(32(27,28)14-6-4-5-13(9-14)19(20,21)22)7-8-30-16(11-18)15-10-17(31(3,25)26)23-24(15)12-29-2;1-18(30(25,26)14-6-4-5-13(9-14)19(20,21)22)7-8-28-16(11-18)15-10-17(29-3)23-24(15)12-27-2;1-17(29(25,26)13-5-3-4-12(8-13)18(20,21)22)6-7-28-15(10-17)14-9-16(19)23-24(14)11-27-2;1-17(29(25,26)14-5-3-4-13(9-14)18(19,20)21)6-7-27-15(10-17)12-8-16(22-11-12)28(2,23)24/h4-6,9-10,16H,7-8,11-12H2,1-3H3;4-6,9-10,16H,7-8,11-12H2,1-3H3;2*3-5,8-9,15H,6-7,10-11H2,1-2H3.
What are the key properties of 3-bromo-1-(methoxymethyl)-5-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]pyrazole;1-(methoxymethyl)-3-methylsulfanyl-5-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]pyrazole;1-(methoxymethyl)-3-methylsulfonyl-5-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]pyrazole;5-methylsulfonyl-3-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]-2H-pyrrole?
3-bromo-1-(methoxymethyl)-5-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]pyrazole;1-(methoxymethyl)-3-methylsulfanyl-5-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]pyrazole;1-(methoxymethyl)-3-methylsulfonyl-5-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]pyrazole;5-methylsulfonyl-3-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]-2H-pyrrole has a molecular weight of 1909.88 g/mol, XLogP of 14.46, 20 rotatable bonds, 0 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-1-(methoxymethyl)-5-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]pyrazole;1-(methoxymethyl)-3-methylsulfanyl-5-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]pyrazole;1-(methoxymethyl)-3-methylsulfonyl-5-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]pyrazole;5-methylsulfonyl-3-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]-2H-pyrrole is sourced from PubChem (CID 160890566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).