5-[5-[(4-tert-butylphenyl)sulfonylmethyl]-3-methylpyrazol-1-yl]-8-methoxyquinoline;5-[3-(difluoromethyl)-5-[(4-propan-2-ylphenyl)sulfonylmethyl]pyrazol-1-yl]quinoline;5-[3-methyl-5-[(4-propan-2-yloxyphenyl)sulfonylmethyl]pyrazol-1-yl]isoquinoline;5-[5-[(4-propan-2-ylphenyl)sulfonylmethyl]-3-(trifluoromethyl)pyrazol-1-yl]isoquinoline

C94H91F5N12O10S4 — CID 157134680

IUPAC5-[5-[(4-tert-butylphenyl)sulfonylmethyl]-3-methylpyrazol-1-yl]-8-methoxyquinoline;5-[3-(difluoromethyl)-5-[(4-propan-2-ylphenyl)sulfonylmethyl]pyrazol-1-yl]quinoline;5-[3-methyl-5-[(4-propan-2-yloxyphenyl)sulfonylmethyl]pyrazol-1-yl]isoquinoline;5-[5-[(4-propan-2-ylphenyl)sulfonylmethyl]-3-(trifluoromethyl)pyrazol-1-yl]isoquinoline
SMILESCC(C)c1ccc(S(=O)(=O)Cc2cc(C(F)(F)F)nn2-c2cccc3cnccc23)cc1.CC(C)c1ccc(S(=O)(=O)Cc2cc(C(F)F)nn2-c2cccc3ncccc23)cc1.COc1ccc(-n2nc(C)cc2CS(=O)(=O)c2ccc(C(C)(C)C)cc2)c2cccnc12.Cc1cc(CS(=O)(=O)c2ccc(OC(C)C)cc2)n(-c2cccc3cnccc23)n1
InChIInChI=1S/C25H27N3O3S.C23H20F3N3O2S.C23H21F2N3O2S.C23H23N3O3S/c1-17-15-19(16-32(29,30)20-10-8-18(9-11-20)25(2,3)4)28(27-17)22-12-13-23(31-5)24-21(22)7-6-14-26-24;1-15(2)16-6-8-19(9-7-16)32(30,31)14-18-12-22(23(24,25)26)28-29(18)21-5-3-4-17-13-27-11-10-20(17)21;1-15(2)16-8-10-18(11-9-16)31(29,30)14-17-13-21(23(24)25)27-28(17)22-7-3-6-20-19(22)5-4-12-26-20;1-16(2)29-20-7-9-21(10-8-20)30(27,28)15-19-13-17(3)25-26(19)23-6-4-5-18-14-24-12-11-22(18)23/h6-15H,16H2,1-5H3;3-13,15H,14H2,1-2H3;3-13,15,23H,14H2,1-2H3;4-14,16H,15H2,1-3H3
InChIKeyAJMHHHRIKRXLFL-UHFFFAOYSA-N
MW1772.09 g/mol
LogP20.49
Rot. Bonds22

About 5-[5-[(4-tert-butylphenyl)sulfonylmethyl]-3-methylpyrazol-1-yl]-8-methoxyquinoline;5-[3-(difluoromethyl)-5-[(4-propan-2-ylphenyl)sulfonylmethyl]pyrazol-1-yl]quinoline;5-[3-methyl-5-[(4-propan-2-yloxyphenyl)sulfonylmethyl]pyrazol-1-yl]isoquinoline;5-[5-[(4-propan-2-ylphenyl)sulfonylmethyl]-3-(trifluoromethyl)pyrazol-1-yl]isoquinoline

5-[5-[(4-tert-butylphenyl)sulfonylmethyl]-3-methylpyrazol-1-yl]-8-methoxyquinoline;5-[3-(difluoromethyl)-5-[(4-propan-2-ylphenyl)sulfonylmethyl]pyrazol-1-yl]quinoline;5-[3-methyl-5-[(4-propan-2-yloxyphenyl)sulfonylmethyl]pyrazol-1-yl]isoquinoline;5-[5-[(4-propan-2-ylphenyl)sulfonylmethyl]-3-(trifluoromethyl)pyrazol-1-yl]isoquinoline (PubChem CID 157134680) has the molecular formula C94H91F5N12O10S4 and a molecular weight of 1772.09 g/mol. Its IUPAC name is 5-[5-[(4-tert-butylphenyl)sulfonylmethyl]-3-methylpyrazol-1-yl]-8-methoxyquinoline;5-[3-(difluoromethyl)-5-[(4-propan-2-ylphenyl)sulfonylmethyl]pyrazol-1-yl]quinoline;5-[3-methyl-5-[(4-propan-2-yloxyphenyl)sulfonylmethyl]pyrazol-1-yl]isoquinoline;5-[5-[(4-propan-2-ylphenyl)sulfonylmethyl]-3-(trifluoromethyl)pyrazol-1-yl]isoquinoline.

Molecular Properties

Compound Name5-[5-[(4-tert-butylphenyl)sulfonylmethyl]-3-methylpyrazol-1-yl]-8-methoxyquinoline;5-[3-(difluoromethyl)-5-[(4-propan-2-ylphenyl)sulfonylmethyl]pyrazol-1-yl]quinoline;5-[3-methyl-5-[(4-propan-2-yloxyphenyl)sulfonylmethyl]pyrazol-1-yl]isoquinoline;5-[5-[(4-propan-2-ylphenyl)sulfonylmethyl]-3-(trifluoromethyl)pyrazol-1-yl]isoquinoline
PubChem CID157134680
Molecular FormulaC94H91F5N12O10S4
Molecular Weight1772.09 g/mol
Exact Mass1770.58
IUPAC Name5-[5-[(4-tert-butylphenyl)sulfonylmethyl]-3-methylpyrazol-1-yl]-8-methoxyquinoline;5-[3-(difluoromethyl)-5-[(4-propan-2-ylphenyl)sulfonylmethyl]pyrazol-1-yl]quinoline;5-[3-methyl-5-[(4-propan-2-yloxyphenyl)sulfonylmethyl]pyrazol-1-yl]isoquinoline;5-[5-[(4-propan-2-ylphenyl)sulfonylmethyl]-3-(trifluoromethyl)pyrazol-1-yl]isoquinoline
SMILESCC(C)c1ccc(S(=O)(=O)Cc2cc(C(F)(F)F)nn2-c2cccc3cnccc23)cc1.CC(C)c1ccc(S(=O)(=O)Cc2cc(C(F)F)nn2-c2cccc3ncccc23)cc1.COc1ccc(-n2nc(C)cc2CS(=O)(=O)c2ccc(C(C)(C)C)cc2)c2cccnc12.Cc1cc(CS(=O)(=O)c2ccc(OC(C)C)cc2)n(-c2cccc3cnccc23)n1
InChIInChI=1S/C25H27N3O3S.C23H20F3N3O2S.C23H21F2N3O2S.C23H23N3O3S/c1-17-15-19(16-32(29,30)20-10-8-18(9-11-20)25(2,3)4)28(27-17)22-12-13-23(31-5)24-21(22)7-6-14-26-24;1-15(2)16-6-8-19(9-7-16)32(30,31)14-18-12-22(23(24,25)26)28-29(18)21-5-3-4-17-13-27-11-10-20(17)21;1-15(2)16-8-10-18(11-9-16)31(29,30)14-17-13-21(23(24)25)27-28(17)22-7-3-6-20-19(22)5-4-12-26-20;1-16(2)29-20-7-9-21(10-8-20)30(27,28)15-19-13-17(3)25-26(19)23-6-4-5-18-14-24-12-11-22(18)23/h6-15H,16H2,1-5H3;3-13,15H,14H2,1-2H3;3-13,15,23H,14H2,1-2H3;4-14,16H,15H2,1-3H3
InChIKeyAJMHHHRIKRXLFL-UHFFFAOYSA-N
XLogP20.49
TPSA277.86 Ų
H-Bond Donors
H-Bond Acceptors22
Rotatable Bonds22
Heavy Atoms125
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001772.09
LogP ≤ 520.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1022

Analyze 5-[5-[(4-tert-butylphenyl)sulfonylmethyl]-3-methylpyrazol-1-yl]-8-methoxyquinoline;5-[3-(difluoromethyl)-5-[(4-propan-2-ylphenyl)sulfonylmethyl]pyrazol-1-yl]quinoline;5-[3-methyl-5-[(4-propan-2-yloxyphenyl)sulfonylmethyl]pyrazol-1-yl]isoquinoline;5-[5-[(4-propan-2-ylphenyl)sulfonylmethyl]-3-(trifluoromethyl)pyrazol-1-yl]isoquinoline with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[5-[(4-tert-butylphenyl)sulfonylmethyl]-3-methylpyrazol-1-yl]-8-methoxyquinoline;5-[3-(difluoromethyl)-5-[(4-propan-2-ylphenyl)sulfonylmethyl]pyrazol-1-yl]quinoline;5-[3-methyl-5-[(4-propan-2-yloxyphenyl)sulfonylmethyl]pyrazol-1-yl]isoquinoline;5-[5-[(4-propan-2-ylphenyl)sulfonylmethyl]-3-(trifluoromethyl)pyrazol-1-yl]isoquinoline?
The IUPAC name of 5-[5-[(4-tert-butylphenyl)sulfonylmethyl]-3-methylpyrazol-1-yl]-8-methoxyquinoline;5-[3-(difluoromethyl)-5-[(4-propan-2-ylphenyl)sulfonylmethyl]pyrazol-1-yl]quinoline;5-[3-methyl-5-[(4-propan-2-yloxyphenyl)sulfonylmethyl]pyrazol-1-yl]isoquinoline;5-[5-[(4-propan-2-ylphenyl)sulfonylmethyl]-3-(trifluoromethyl)pyrazol-1-yl]isoquinoline (CID 157134680) is 5-[5-[(4-tert-butylphenyl)sulfonylmethyl]-3-methylpyrazol-1-yl]-8-methoxyquinoline;5-[3-(difluoromethyl)-5-[(4-propan-2-ylphenyl)sulfonylmethyl]pyrazol-1-yl]quinoline;5-[3-methyl-5-[(4-propan-2-yloxyphenyl)sulfonylmethyl]pyrazol-1-yl]isoquinoline;5-[5-[(4-propan-2-ylphenyl)sulfonylmethyl]-3-(trifluoromethyl)pyrazol-1-yl]isoquinoline.
What is the SMILES notation for 5-[5-[(4-tert-butylphenyl)sulfonylmethyl]-3-methylpyrazol-1-yl]-8-methoxyquinoline;5-[3-(difluoromethyl)-5-[(4-propan-2-ylphenyl)sulfonylmethyl]pyrazol-1-yl]quinoline;5-[3-methyl-5-[(4-propan-2-yloxyphenyl)sulfonylmethyl]pyrazol-1-yl]isoquinoline;5-[5-[(4-propan-2-ylphenyl)sulfonylmethyl]-3-(trifluoromethyl)pyrazol-1-yl]isoquinoline?
The canonical SMILES for 5-[5-[(4-tert-butylphenyl)sulfonylmethyl]-3-methylpyrazol-1-yl]-8-methoxyquinoline;5-[3-(difluoromethyl)-5-[(4-propan-2-ylphenyl)sulfonylmethyl]pyrazol-1-yl]quinoline;5-[3-methyl-5-[(4-propan-2-yloxyphenyl)sulfonylmethyl]pyrazol-1-yl]isoquinoline;5-[5-[(4-propan-2-ylphenyl)sulfonylmethyl]-3-(trifluoromethyl)pyrazol-1-yl]isoquinoline is CC(C)c1ccc(S(=O)(=O)Cc2cc(C(F)(F)F)nn2-c2cccc3cnccc23)cc1.CC(C)c1ccc(S(=O)(=O)Cc2cc(C(F)F)nn2-c2cccc3ncccc23)cc1.COc1ccc(-n2nc(C)cc2CS(=O)(=O)c2ccc(C(C)(C)C)cc2)c2cccnc12.Cc1cc(CS(=O)(=O)c2ccc(OC(C)C)cc2)n(-c2cccc3cnccc23)n1.
What is the InChIKey of 5-[5-[(4-tert-butylphenyl)sulfonylmethyl]-3-methylpyrazol-1-yl]-8-methoxyquinoline;5-[3-(difluoromethyl)-5-[(4-propan-2-ylphenyl)sulfonylmethyl]pyrazol-1-yl]quinoline;5-[3-methyl-5-[(4-propan-2-yloxyphenyl)sulfonylmethyl]pyrazol-1-yl]isoquinoline;5-[5-[(4-propan-2-ylphenyl)sulfonylmethyl]-3-(trifluoromethyl)pyrazol-1-yl]isoquinoline?
The InChIKey is AJMHHHRIKRXLFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N3O3S.C23H20F3N3O2S.C23H21F2N3O2S.C23H23N3O3S/c1-17-15-19(16-32(29,30)20-10-8-18(9-11-20)25(2,3)4)28(27-17)22-12-13-23(31-5)24-21(22)7-6-14-26-24;1-15(2)16-6-8-19(9-7-16)32(30,31)14-18-12-22(23(24,25)26)28-29(18)21-5-3-4-17-13-27-11-10-20(17)21;1-15(2)16-8-10-18(11-9-16)31(29,30)14-17-13-21(23(24)25)27-28(17)22-7-3-6-20-19(22)5-4-12-26-20;1-16(2)29-20-7-9-21(10-8-20)30(27,28)15-19-13-17(3)25-26(19)23-6-4-5-18-14-24-12-11-22(18)23/h6-15H,16H2,1-5H3;3-13,15H,14H2,1-2H3;3-13,15,23H,14H2,1-2H3;4-14,16H,15H2,1-3H3.
What are the key properties of 5-[5-[(4-tert-butylphenyl)sulfonylmethyl]-3-methylpyrazol-1-yl]-8-methoxyquinoline;5-[3-(difluoromethyl)-5-[(4-propan-2-ylphenyl)sulfonylmethyl]pyrazol-1-yl]quinoline;5-[3-methyl-5-[(4-propan-2-yloxyphenyl)sulfonylmethyl]pyrazol-1-yl]isoquinoline;5-[5-[(4-propan-2-ylphenyl)sulfonylmethyl]-3-(trifluoromethyl)pyrazol-1-yl]isoquinoline?
5-[5-[(4-tert-butylphenyl)sulfonylmethyl]-3-methylpyrazol-1-yl]-8-methoxyquinoline;5-[3-(difluoromethyl)-5-[(4-propan-2-ylphenyl)sulfonylmethyl]pyrazol-1-yl]quinoline;5-[3-methyl-5-[(4-propan-2-yloxyphenyl)sulfonylmethyl]pyrazol-1-yl]isoquinoline;5-[5-[(4-propan-2-ylphenyl)sulfonylmethyl]-3-(trifluoromethyl)pyrazol-1-yl]isoquinoline has a molecular weight of 1772.09 g/mol, XLogP of 20.49, 22 rotatable bonds, 0 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-[(4-tert-butylphenyl)sulfonylmethyl]-3-methylpyrazol-1-yl]-8-methoxyquinoline;5-[3-(difluoromethyl)-5-[(4-propan-2-ylphenyl)sulfonylmethyl]pyrazol-1-yl]quinoline;5-[3-methyl-5-[(4-propan-2-yloxyphenyl)sulfonylmethyl]pyrazol-1-yl]isoquinoline;5-[5-[(4-propan-2-ylphenyl)sulfonylmethyl]-3-(trifluoromethyl)pyrazol-1-yl]isoquinoline is sourced from PubChem (CID 157134680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).