5-[5-[(4-tert-butyl-3-fluorophenyl)sulfonylmethyl]-3-methylpyrazol-1-yl]-8-methoxyquinoline;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

C71H69F4N9O8S3 — CID 158654663

IUPAC5-[5-[(4-tert-butyl-3-fluorophenyl)sulfonylmethyl]-3-methylpyrazol-1-yl]-8-methoxyquinoline;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.COc1ccc(-n2nc(C)cc2CS(=O)(=O)c2ccc(C(C)(C)C)c(F)c2)c2cccnc12.Cc1cc(CS(=O)(=O)c2ccc(OC(C)C)cc2)n(-c2cccc3cnccc23)n1
InChIInChI=1S/C25H26FN3O3S.C23H20F3N3O2S.C23H23N3O3S/c1-16-13-17(15-33(30,31)18-8-9-20(21(26)14-18)25(2,3)4)29(28-16)22-10-11-23(32-5)24-19(22)7-6-12-27-24;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;1-16(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/h6-14H,15H2,1-5H3;3-13,15H,14H2,1-2H3;4-14,16H,15H2,1-3H3
InChIKeyIBZGOMXWRLFPKH-UHFFFAOYSA-N
MW1348.58 g/mol
LogP15.17
Rot. Bonds16

About 5-[5-[(4-tert-butyl-3-fluorophenyl)sulfonylmethyl]-3-methylpyrazol-1-yl]-8-methoxyquinoline;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-butyl-3-fluorophenyl)sulfonylmethyl]-3-methylpyrazol-1-yl]-8-methoxyquinoline;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 158654663) has the molecular formula C71H69F4N9O8S3 and a molecular weight of 1348.58 g/mol. Its IUPAC name is 5-[5-[(4-tert-butyl-3-fluorophenyl)sulfonylmethyl]-3-methylpyrazol-1-yl]-8-methoxyquinoline;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-butyl-3-fluorophenyl)sulfonylmethyl]-3-methylpyrazol-1-yl]-8-methoxyquinoline;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 CID158654663
Molecular FormulaC71H69F4N9O8S3
Molecular Weight1348.58 g/mol
Exact Mass1347.44
IUPAC Name5-[5-[(4-tert-butyl-3-fluorophenyl)sulfonylmethyl]-3-methylpyrazol-1-yl]-8-methoxyquinoline;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.COc1ccc(-n2nc(C)cc2CS(=O)(=O)c2ccc(C(C)(C)C)c(F)c2)c2cccnc12.Cc1cc(CS(=O)(=O)c2ccc(OC(C)C)cc2)n(-c2cccc3cnccc23)n1
InChIInChI=1S/C25H26FN3O3S.C23H20F3N3O2S.C23H23N3O3S/c1-16-13-17(15-33(30,31)18-8-9-20(21(26)14-18)25(2,3)4)29(28-16)22-10-11-23(32-5)24-19(22)7-6-12-27-24;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;1-16(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/h6-14H,15H2,1-5H3;3-13,15H,14H2,1-2H3;4-14,16H,15H2,1-3H3
InChIKeyIBZGOMXWRLFPKH-UHFFFAOYSA-N
XLogP15.17
TPSA213.01 Ų
H-Bond Donors
H-Bond Acceptors17
Rotatable Bonds16
Heavy Atoms95
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001348.58
LogP ≤ 515.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1017

Analyze 5-[5-[(4-tert-butyl-3-fluorophenyl)sulfonylmethyl]-3-methylpyrazol-1-yl]-8-methoxyquinoline;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-butyl-3-fluorophenyl)sulfonylmethyl]-3-methylpyrazol-1-yl]-8-methoxyquinoline;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-butyl-3-fluorophenyl)sulfonylmethyl]-3-methylpyrazol-1-yl]-8-methoxyquinoline;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 158654663) is 5-[5-[(4-tert-butyl-3-fluorophenyl)sulfonylmethyl]-3-methylpyrazol-1-yl]-8-methoxyquinoline;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-butyl-3-fluorophenyl)sulfonylmethyl]-3-methylpyrazol-1-yl]-8-methoxyquinoline;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-butyl-3-fluorophenyl)sulfonylmethyl]-3-methylpyrazol-1-yl]-8-methoxyquinoline;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.COc1ccc(-n2nc(C)cc2CS(=O)(=O)c2ccc(C(C)(C)C)c(F)c2)c2cccnc12.Cc1cc(CS(=O)(=O)c2ccc(OC(C)C)cc2)n(-c2cccc3cnccc23)n1.
What is the InChIKey of 5-[5-[(4-tert-butyl-3-fluorophenyl)sulfonylmethyl]-3-methylpyrazol-1-yl]-8-methoxyquinoline;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 IBZGOMXWRLFPKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26FN3O3S.C23H20F3N3O2S.C23H23N3O3S/c1-16-13-17(15-33(30,31)18-8-9-20(21(26)14-18)25(2,3)4)29(28-16)22-10-11-23(32-5)24-19(22)7-6-12-27-24;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;1-16(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/h6-14H,15H2,1-5H3;3-13,15H,14H2,1-2H3;4-14,16H,15H2,1-3H3.
What are the key properties of 5-[5-[(4-tert-butyl-3-fluorophenyl)sulfonylmethyl]-3-methylpyrazol-1-yl]-8-methoxyquinoline;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-butyl-3-fluorophenyl)sulfonylmethyl]-3-methylpyrazol-1-yl]-8-methoxyquinoline;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 1348.58 g/mol, XLogP of 15.17, 16 rotatable bonds, 0 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-[(4-tert-butyl-3-fluorophenyl)sulfonylmethyl]-3-methylpyrazol-1-yl]-8-methoxyquinoline;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 158654663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).