5-[5-[(4-tert-butylphenyl)sulfonylmethyl]-3-methylpyrazol-1-yl]isoquinoline;5-[5-[(4-tert-butylphenyl)sulfonylmethyl]-3-methylpyrazol-1-yl]-2-methylquinoline;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

C93H91F3N12O9S4 — CID 162082337

About 5-[5-[(4-tert-butylphenyl)sulfonylmethyl]-3-methylpyrazol-1-yl]isoquinoline;5-[5-[(4-tert-butylphenyl)sulfonylmethyl]-3-methylpyrazol-1-yl]-2-methylquinoline;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-[5-[(4-tert-butylphenyl)sulfonylmethyl]-3-methylpyrazol-1-yl]isoquinoline;5-[5-[(4-tert-butylphenyl)sulfonylmethyl]-3-methylpyrazol-1-yl]-2-methylquinoline;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 162082337) has the molecular formula C93H91F3N12O9S4 and a molecular weight of 1706.09 g/mol. Its IUPAC name is 5-[5-[(4-tert-butylphenyl)sulfonylmethyl]-3-methylpyrazol-1-yl]isoquinoline;5-[5-[(4-tert-butylphenyl)sulfonylmethyl]-3-methylpyrazol-1-yl]-2-methylquinoline;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 Name: 5-[5-[(4-tert-butylphenyl)sulfonylmethyl]-3-methylpyrazol-1-yl]isoquinoline;5-[5-[(4-tert-butylphenyl)sulfonylmethyl]-3-methylpyrazol-1-yl]-2-methylquinoline;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: 162082337
• Molecular Formula: C93H91F3N12O9S4
• Molecular Weight: 1706.09 g/mol
• Exact Mass: 1704.59
• IUPAC Name: 5-[5-[(4-tert-butylphenyl)sulfonylmethyl]-3-methylpyrazol-1-yl]isoquinoline;5-[5-[(4-tert-butylphenyl)sulfonylmethyl]-3-methylpyrazol-1-yl]-2-methylquinoline;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
• SMILES: Cc1cc(CS(=O)(=O)c2ccc(C(C)(C)C)cc2)n(-c2cccc3cnccc23)n1.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.Cc1ccc2c(-n3nc(C)cc3CS(=O)(=O)c3ccc(C(C)(C)C)cc3)cccc2n1
• InChI: InChI=1S/C25H27N3O2S.C24H25N3O2S.C23H23N3O2S.C21H16F3N3O3S/c1-17-9-14-22-23(26-17)7-6-8-24(22)28-20(15-18(2)27-28)16-31(29,30)21-12-10-19(11-13-21)25(3,4)5;1-17-14-20(16-30(28,29)21-10-8-19(9-11-21)24(2,3)4)27(26-17)23-7-5-6-18-15-25-13-12-22(18)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/h6-15H,16H2,1-5H3;5-15H,16H2,1-4H3;4-14,16H,15H2,1-3H3;2-12H,13H2,1H3
• InChIKey: ZCMSHGCTHGGDHG-UHFFFAOYSA-N
• XLogP: 19.74
• TPSA: 268.63 Ų
• H-Bond Acceptors: 21
• Rotatable Bonds: 18
• Heavy Atoms: 121
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1706.09
LogP ≤ 5	19.74
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	21

Frequently Asked Questions

What is the IUPAC name of 5-[5-[(4-tert-butylphenyl)sulfonylmethyl]-3-methylpyrazol-1-yl]isoquinoline;5-[5-[(4-tert-butylphenyl)sulfonylmethyl]-3-methylpyrazol-1-yl]-2-methylquinoline;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-[5-[(4-tert-butylphenyl)sulfonylmethyl]-3-methylpyrazol-1-yl]isoquinoline;5-[5-[(4-tert-butylphenyl)sulfonylmethyl]-3-methylpyrazol-1-yl]-2-methylquinoline;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 162082337) is 5-[5-[(4-tert-butylphenyl)sulfonylmethyl]-3-methylpyrazol-1-yl]isoquinoline;5-[5-[(4-tert-butylphenyl)sulfonylmethyl]-3-methylpyrazol-1-yl]-2-methylquinoline;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-[5-[(4-tert-butylphenyl)sulfonylmethyl]-3-methylpyrazol-1-yl]isoquinoline;5-[5-[(4-tert-butylphenyl)sulfonylmethyl]-3-methylpyrazol-1-yl]-2-methylquinoline;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-[5-[(4-tert-butylphenyl)sulfonylmethyl]-3-methylpyrazol-1-yl]isoquinoline;5-[5-[(4-tert-butylphenyl)sulfonylmethyl]-3-methylpyrazol-1-yl]-2-methylquinoline;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 Cc1cc(CS(=O)(=O)c2ccc(C(C)(C)C)cc2)n(-c2cccc3cnccc23)n1.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.Cc1ccc2c(-n3nc(C)cc3CS(=O)(=O)c3ccc(C(C)(C)C)cc3)cccc2n1.

What is the InChIKey of 5-[5-[(4-tert-butylphenyl)sulfonylmethyl]-3-methylpyrazol-1-yl]isoquinoline;5-[5-[(4-tert-butylphenyl)sulfonylmethyl]-3-methylpyrazol-1-yl]-2-methylquinoline;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 ZCMSHGCTHGGDHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N3O2S.C24H25N3O2S.C23H23N3O2S.C21H16F3N3O3S/c1-17-9-14-22-23(26-17)7-6-8-24(22)28-20(15-18(2)27-28)16-31(29,30)21-12-10-19(11-13-21)25(3,4)5;1-17-14-20(16-30(28,29)21-10-8-19(9-11-21)24(2,3)4)27(26-17)23-7-5-6-18-15-25-13-12-22(18)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/h6-15H,16H2,1-5H3;5-15H,16H2,1-4H3;4-14,16H,15H2,1-3H3;2-12H,13H2,1H3.

What are the key properties of 5-[5-[(4-tert-butylphenyl)sulfonylmethyl]-3-methylpyrazol-1-yl]isoquinoline;5-[5-[(4-tert-butylphenyl)sulfonylmethyl]-3-methylpyrazol-1-yl]-2-methylquinoline;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-[5-[(4-tert-butylphenyl)sulfonylmethyl]-3-methylpyrazol-1-yl]isoquinoline;5-[5-[(4-tert-butylphenyl)sulfonylmethyl]-3-methylpyrazol-1-yl]-2-methylquinoline;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 1706.09 g/mol, XLogP of 19.74, 18 rotatable bonds, 0 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[5-[(4-tert-butylphenyl)sulfonylmethyl]-3-methylpyrazol-1-yl]isoquinoline;5-[5-[(4-tert-butylphenyl)sulfonylmethyl]-3-methylpyrazol-1-yl]-2-methylquinoline;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 162082337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).