5-[3-methyl-5-[[4-(2-methylbutan-2-yl)phenyl]sulfonylmethyl]pyrazol-1-yl]quinoline;5-[3-methyl-5-[(4-propan-2-ylphenyl)sulfonylmethyl]pyrazol-1-yl]quinoline;5-[3-methyl-5-[[4-(trifluoromethoxy)phenyl]sulfonylmethyl]pyrazol-1-yl]quinoline

C69H66F3N9O7S3 — CID 159614812

IUPAC5-[3-methyl-5-[[4-(2-methylbutan-2-yl)phenyl]sulfonylmethyl]pyrazol-1-yl]quinoline;5-[3-methyl-5-[(4-propan-2-ylphenyl)sulfonylmethyl]pyrazol-1-yl]quinoline;5-[3-methyl-5-[[4-(trifluoromethoxy)phenyl]sulfonylmethyl]pyrazol-1-yl]quinoline
SMILESCCC(C)(C)c1ccc(S(=O)(=O)Cc2cc(C)nn2-c2cccc3ncccc23)cc1.Cc1cc(CS(=O)(=O)c2ccc(C(C)C)cc2)n(-c2cccc3ncccc23)n1.Cc1cc(CS(=O)(=O)c2ccc(OC(F)(F)F)cc2)n(-c2cccc3ncccc23)n1
InChIInChI=1S/C25H27N3O2S.C23H23N3O2S.C21H16F3N3O3S/c1-5-25(3,4)19-11-13-21(14-12-19)31(29,30)17-20-16-18(2)27-28(20)24-10-6-9-23-22(24)8-7-15-26-23;1-16(2)18-9-11-20(12-10-18)29(27,28)15-19-14-17(3)25-26(19)23-8-4-7-22-21(23)6-5-13-24-22;1-14-12-15(27(26-14)20-6-2-5-19-18(20)4-3-11-25-19)13-31(28,29)17-9-7-16(8-10-17)30-21(22,23)24/h6-16H,5,17H2,1-4H3;4-14,16H,15H2,1-3H3;2-12H,13H2,1H3
InChIKeyMNDORXWMSNWUNO-UHFFFAOYSA-N
MW1286.54 g/mol
LogP14.82
Rot. Bonds16

About 5-[3-methyl-5-[[4-(2-methylbutan-2-yl)phenyl]sulfonylmethyl]pyrazol-1-yl]quinoline;5-[3-methyl-5-[(4-propan-2-ylphenyl)sulfonylmethyl]pyrazol-1-yl]quinoline;5-[3-methyl-5-[[4-(trifluoromethoxy)phenyl]sulfonylmethyl]pyrazol-1-yl]quinoline

5-[3-methyl-5-[[4-(2-methylbutan-2-yl)phenyl]sulfonylmethyl]pyrazol-1-yl]quinoline;5-[3-methyl-5-[(4-propan-2-ylphenyl)sulfonylmethyl]pyrazol-1-yl]quinoline;5-[3-methyl-5-[[4-(trifluoromethoxy)phenyl]sulfonylmethyl]pyrazol-1-yl]quinoline (PubChem CID 159614812) has the molecular formula C69H66F3N9O7S3 and a molecular weight of 1286.54 g/mol. Its IUPAC name is 5-[3-methyl-5-[[4-(2-methylbutan-2-yl)phenyl]sulfonylmethyl]pyrazol-1-yl]quinoline;5-[3-methyl-5-[(4-propan-2-ylphenyl)sulfonylmethyl]pyrazol-1-yl]quinoline;5-[3-methyl-5-[[4-(trifluoromethoxy)phenyl]sulfonylmethyl]pyrazol-1-yl]quinoline.

Molecular Properties

Compound Name5-[3-methyl-5-[[4-(2-methylbutan-2-yl)phenyl]sulfonylmethyl]pyrazol-1-yl]quinoline;5-[3-methyl-5-[(4-propan-2-ylphenyl)sulfonylmethyl]pyrazol-1-yl]quinoline;5-[3-methyl-5-[[4-(trifluoromethoxy)phenyl]sulfonylmethyl]pyrazol-1-yl]quinoline
PubChem CID159614812
Molecular FormulaC69H66F3N9O7S3
Molecular Weight1286.54 g/mol
Exact Mass1285.42
IUPAC Name5-[3-methyl-5-[[4-(2-methylbutan-2-yl)phenyl]sulfonylmethyl]pyrazol-1-yl]quinoline;5-[3-methyl-5-[(4-propan-2-ylphenyl)sulfonylmethyl]pyrazol-1-yl]quinoline;5-[3-methyl-5-[[4-(trifluoromethoxy)phenyl]sulfonylmethyl]pyrazol-1-yl]quinoline
SMILESCCC(C)(C)c1ccc(S(=O)(=O)Cc2cc(C)nn2-c2cccc3ncccc23)cc1.Cc1cc(CS(=O)(=O)c2ccc(C(C)C)cc2)n(-c2cccc3ncccc23)n1.Cc1cc(CS(=O)(=O)c2ccc(OC(F)(F)F)cc2)n(-c2cccc3ncccc23)n1
InChIInChI=1S/C25H27N3O2S.C23H23N3O2S.C21H16F3N3O3S/c1-5-25(3,4)19-11-13-21(14-12-19)31(29,30)17-20-16-18(2)27-28(20)24-10-6-9-23-22(24)8-7-15-26-23;1-16(2)18-9-11-20(12-10-18)29(27,28)15-19-14-17(3)25-26(19)23-8-4-7-22-21(23)6-5-13-24-22;1-14-12-15(27(26-14)20-6-2-5-19-18(20)4-3-11-25-19)13-31(28,29)17-9-7-16(8-10-17)30-21(22,23)24/h6-16H,5,17H2,1-4H3;4-14,16H,15H2,1-3H3;2-12H,13H2,1H3
InChIKeyMNDORXWMSNWUNO-UHFFFAOYSA-N
XLogP14.82
TPSA203.78 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds16
Heavy Atoms91
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001286.54
LogP ≤ 514.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

Analyze 5-[3-methyl-5-[[4-(2-methylbutan-2-yl)phenyl]sulfonylmethyl]pyrazol-1-yl]quinoline;5-[3-methyl-5-[(4-propan-2-ylphenyl)sulfonylmethyl]pyrazol-1-yl]quinoline;5-[3-methyl-5-[[4-(trifluoromethoxy)phenyl]sulfonylmethyl]pyrazol-1-yl]quinoline with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[3-methyl-5-[[4-(2-methylbutan-2-yl)phenyl]sulfonylmethyl]pyrazol-1-yl]quinoline;5-[3-methyl-5-[(4-propan-2-ylphenyl)sulfonylmethyl]pyrazol-1-yl]quinoline;5-[3-methyl-5-[[4-(trifluoromethoxy)phenyl]sulfonylmethyl]pyrazol-1-yl]quinoline?
The IUPAC name of 5-[3-methyl-5-[[4-(2-methylbutan-2-yl)phenyl]sulfonylmethyl]pyrazol-1-yl]quinoline;5-[3-methyl-5-[(4-propan-2-ylphenyl)sulfonylmethyl]pyrazol-1-yl]quinoline;5-[3-methyl-5-[[4-(trifluoromethoxy)phenyl]sulfonylmethyl]pyrazol-1-yl]quinoline (CID 159614812) is 5-[3-methyl-5-[[4-(2-methylbutan-2-yl)phenyl]sulfonylmethyl]pyrazol-1-yl]quinoline;5-[3-methyl-5-[(4-propan-2-ylphenyl)sulfonylmethyl]pyrazol-1-yl]quinoline;5-[3-methyl-5-[[4-(trifluoromethoxy)phenyl]sulfonylmethyl]pyrazol-1-yl]quinoline.
What is the SMILES notation for 5-[3-methyl-5-[[4-(2-methylbutan-2-yl)phenyl]sulfonylmethyl]pyrazol-1-yl]quinoline;5-[3-methyl-5-[(4-propan-2-ylphenyl)sulfonylmethyl]pyrazol-1-yl]quinoline;5-[3-methyl-5-[[4-(trifluoromethoxy)phenyl]sulfonylmethyl]pyrazol-1-yl]quinoline?
The canonical SMILES for 5-[3-methyl-5-[[4-(2-methylbutan-2-yl)phenyl]sulfonylmethyl]pyrazol-1-yl]quinoline;5-[3-methyl-5-[(4-propan-2-ylphenyl)sulfonylmethyl]pyrazol-1-yl]quinoline;5-[3-methyl-5-[[4-(trifluoromethoxy)phenyl]sulfonylmethyl]pyrazol-1-yl]quinoline is CCC(C)(C)c1ccc(S(=O)(=O)Cc2cc(C)nn2-c2cccc3ncccc23)cc1.Cc1cc(CS(=O)(=O)c2ccc(C(C)C)cc2)n(-c2cccc3ncccc23)n1.Cc1cc(CS(=O)(=O)c2ccc(OC(F)(F)F)cc2)n(-c2cccc3ncccc23)n1.
What is the InChIKey of 5-[3-methyl-5-[[4-(2-methylbutan-2-yl)phenyl]sulfonylmethyl]pyrazol-1-yl]quinoline;5-[3-methyl-5-[(4-propan-2-ylphenyl)sulfonylmethyl]pyrazol-1-yl]quinoline;5-[3-methyl-5-[[4-(trifluoromethoxy)phenyl]sulfonylmethyl]pyrazol-1-yl]quinoline?
The InChIKey is MNDORXWMSNWUNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N3O2S.C23H23N3O2S.C21H16F3N3O3S/c1-5-25(3,4)19-11-13-21(14-12-19)31(29,30)17-20-16-18(2)27-28(20)24-10-6-9-23-22(24)8-7-15-26-23;1-16(2)18-9-11-20(12-10-18)29(27,28)15-19-14-17(3)25-26(19)23-8-4-7-22-21(23)6-5-13-24-22;1-14-12-15(27(26-14)20-6-2-5-19-18(20)4-3-11-25-19)13-31(28,29)17-9-7-16(8-10-17)30-21(22,23)24/h6-16H,5,17H2,1-4H3;4-14,16H,15H2,1-3H3;2-12H,13H2,1H3.
What are the key properties of 5-[3-methyl-5-[[4-(2-methylbutan-2-yl)phenyl]sulfonylmethyl]pyrazol-1-yl]quinoline;5-[3-methyl-5-[(4-propan-2-ylphenyl)sulfonylmethyl]pyrazol-1-yl]quinoline;5-[3-methyl-5-[[4-(trifluoromethoxy)phenyl]sulfonylmethyl]pyrazol-1-yl]quinoline?
5-[3-methyl-5-[[4-(2-methylbutan-2-yl)phenyl]sulfonylmethyl]pyrazol-1-yl]quinoline;5-[3-methyl-5-[(4-propan-2-ylphenyl)sulfonylmethyl]pyrazol-1-yl]quinoline;5-[3-methyl-5-[[4-(trifluoromethoxy)phenyl]sulfonylmethyl]pyrazol-1-yl]quinoline has a molecular weight of 1286.54 g/mol, XLogP of 14.82, 16 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-methyl-5-[[4-(2-methylbutan-2-yl)phenyl]sulfonylmethyl]pyrazol-1-yl]quinoline;5-[3-methyl-5-[(4-propan-2-ylphenyl)sulfonylmethyl]pyrazol-1-yl]quinoline;5-[3-methyl-5-[[4-(trifluoromethoxy)phenyl]sulfonylmethyl]pyrazol-1-yl]quinoline is sourced from PubChem (CID 159614812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).