5-[5-[(4-tert-butyl-3-fluorophenyl)sulfonylmethyl]-3-methylpyrazol-1-yl]quinoline;5-[5-[(4-tert-butylphenyl)sulfonylmethyl]-3-(difluoromethyl)pyrazol-1-yl]quinoline;1-[5-[(4-tert-butylphenyl)sulfonylmethyl]-3-methylpyrazol-1-yl]-4-chloroisoquinoline;4-[5-[(4-tert-butylphenyl)sulfonylmethyl]-3-methylpyrazol-1-yl]-8-fluoroquinoline

C96H95ClF4N12O8S4 — CID 159079854

IUPAC5-[5-[(4-tert-butyl-3-fluorophenyl)sulfonylmethyl]-3-methylpyrazol-1-yl]quinoline;5-[5-[(4-tert-butylphenyl)sulfonylmethyl]-3-(difluoromethyl)pyrazol-1-yl]quinoline;1-[5-[(4-tert-butylphenyl)sulfonylmethyl]-3-methylpyrazol-1-yl]-4-chloroisoquinoline;4-[5-[(4-tert-butylphenyl)sulfonylmethyl]-3-methylpyrazol-1-yl]-8-fluoroquinoline
SMILESCC(C)(C)c1ccc(S(=O)(=O)Cc2cc(C(F)F)nn2-c2cccc3ncccc23)cc1.Cc1cc(CS(=O)(=O)c2ccc(C(C)(C)C)c(F)c2)n(-c2cccc3ncccc23)n1.Cc1cc(CS(=O)(=O)c2ccc(C(C)(C)C)cc2)n(-c2ccnc3c(F)cccc23)n1.Cc1cc(CS(=O)(=O)c2ccc(C(C)(C)C)cc2)n(-c2ncc(Cl)c3ccccc23)n1
InChIInChI=1S/C24H24ClN3O2S.C24H23F2N3O2S.2C24H24FN3O2S/c1-16-13-18(15-31(29,30)19-11-9-17(10-12-19)24(2,3)4)28(27-16)23-21-8-6-5-7-20(21)22(25)14-26-23;1-24(2,3)16-9-11-18(12-10-16)32(30,31)15-17-14-21(23(25)26)28-29(17)22-8-4-7-20-19(22)6-5-13-27-20;1-16-13-17(28(27-16)23-9-5-8-22-19(23)7-6-12-26-22)15-31(29,30)18-10-11-20(21(25)14-18)24(2,3)4;1-16-14-18(15-31(29,30)19-10-8-17(9-11-19)24(2,3)4)28(27-16)22-12-13-26-23-20(22)6-5-7-21(23)25/h5-14H,15H2,1-4H3;4-14,23H,15H2,1-3H3;2*5-14H,15H2,1-4H3
InChIKeyKASHVZWZYDKELA-UHFFFAOYSA-N
MW1784.60 g/mol
LogP21.56
Rot. Bonds17

About 5-[5-[(4-tert-butyl-3-fluorophenyl)sulfonylmethyl]-3-methylpyrazol-1-yl]quinoline;5-[5-[(4-tert-butylphenyl)sulfonylmethyl]-3-(difluoromethyl)pyrazol-1-yl]quinoline;1-[5-[(4-tert-butylphenyl)sulfonylmethyl]-3-methylpyrazol-1-yl]-4-chloroisoquinoline;4-[5-[(4-tert-butylphenyl)sulfonylmethyl]-3-methylpyrazol-1-yl]-8-fluoroquinoline

5-[5-[(4-tert-butyl-3-fluorophenyl)sulfonylmethyl]-3-methylpyrazol-1-yl]quinoline;5-[5-[(4-tert-butylphenyl)sulfonylmethyl]-3-(difluoromethyl)pyrazol-1-yl]quinoline;1-[5-[(4-tert-butylphenyl)sulfonylmethyl]-3-methylpyrazol-1-yl]-4-chloroisoquinoline;4-[5-[(4-tert-butylphenyl)sulfonylmethyl]-3-methylpyrazol-1-yl]-8-fluoroquinoline (PubChem CID 159079854) has the molecular formula C96H95ClF4N12O8S4 and a molecular weight of 1784.60 g/mol. Its IUPAC name is 5-[5-[(4-tert-butyl-3-fluorophenyl)sulfonylmethyl]-3-methylpyrazol-1-yl]quinoline;5-[5-[(4-tert-butylphenyl)sulfonylmethyl]-3-(difluoromethyl)pyrazol-1-yl]quinoline;1-[5-[(4-tert-butylphenyl)sulfonylmethyl]-3-methylpyrazol-1-yl]-4-chloroisoquinoline;4-[5-[(4-tert-butylphenyl)sulfonylmethyl]-3-methylpyrazol-1-yl]-8-fluoroquinoline.

Molecular Properties

Compound Name5-[5-[(4-tert-butyl-3-fluorophenyl)sulfonylmethyl]-3-methylpyrazol-1-yl]quinoline;5-[5-[(4-tert-butylphenyl)sulfonylmethyl]-3-(difluoromethyl)pyrazol-1-yl]quinoline;1-[5-[(4-tert-butylphenyl)sulfonylmethyl]-3-methylpyrazol-1-yl]-4-chloroisoquinoline;4-[5-[(4-tert-butylphenyl)sulfonylmethyl]-3-methylpyrazol-1-yl]-8-fluoroquinoline
PubChem CID159079854
Molecular FormulaC96H95ClF4N12O8S4
Molecular Weight1784.60 g/mol
Exact Mass1782.59
IUPAC Name5-[5-[(4-tert-butyl-3-fluorophenyl)sulfonylmethyl]-3-methylpyrazol-1-yl]quinoline;5-[5-[(4-tert-butylphenyl)sulfonylmethyl]-3-(difluoromethyl)pyrazol-1-yl]quinoline;1-[5-[(4-tert-butylphenyl)sulfonylmethyl]-3-methylpyrazol-1-yl]-4-chloroisoquinoline;4-[5-[(4-tert-butylphenyl)sulfonylmethyl]-3-methylpyrazol-1-yl]-8-fluoroquinoline
SMILESCC(C)(C)c1ccc(S(=O)(=O)Cc2cc(C(F)F)nn2-c2cccc3ncccc23)cc1.Cc1cc(CS(=O)(=O)c2ccc(C(C)(C)C)c(F)c2)n(-c2cccc3ncccc23)n1.Cc1cc(CS(=O)(=O)c2ccc(C(C)(C)C)cc2)n(-c2ccnc3c(F)cccc23)n1.Cc1cc(CS(=O)(=O)c2ccc(C(C)(C)C)cc2)n(-c2ncc(Cl)c3ccccc23)n1
InChIInChI=1S/C24H24ClN3O2S.C24H23F2N3O2S.2C24H24FN3O2S/c1-16-13-18(15-31(29,30)19-11-9-17(10-12-19)24(2,3)4)28(27-16)23-21-8-6-5-7-20(21)22(25)14-26-23;1-24(2,3)16-9-11-18(12-10-16)32(30,31)15-17-14-21(23(25)26)28-29(17)22-8-4-7-20-19(22)6-5-13-27-20;1-16-13-17(28(27-16)23-9-5-8-22-19(23)7-6-12-26-22)15-31(29,30)18-10-11-20(21(25)14-18)24(2,3)4;1-16-14-18(15-31(29,30)19-10-8-17(9-11-19)24(2,3)4)28(27-16)22-12-13-26-23-20(22)6-5-7-21(23)25/h5-14H,15H2,1-4H3;4-14,23H,15H2,1-3H3;2*5-14H,15H2,1-4H3
InChIKeyKASHVZWZYDKELA-UHFFFAOYSA-N
XLogP21.56
TPSA259.40 Ų
H-Bond Donors
H-Bond Acceptors20
Rotatable Bonds17
Heavy Atoms125
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001784.60
LogP ≤ 521.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1020

Analyze 5-[5-[(4-tert-butyl-3-fluorophenyl)sulfonylmethyl]-3-methylpyrazol-1-yl]quinoline;5-[5-[(4-tert-butylphenyl)sulfonylmethyl]-3-(difluoromethyl)pyrazol-1-yl]quinoline;1-[5-[(4-tert-butylphenyl)sulfonylmethyl]-3-methylpyrazol-1-yl]-4-chloroisoquinoline;4-[5-[(4-tert-butylphenyl)sulfonylmethyl]-3-methylpyrazol-1-yl]-8-fluoroquinoline 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]quinoline;5-[5-[(4-tert-butylphenyl)sulfonylmethyl]-3-(difluoromethyl)pyrazol-1-yl]quinoline;1-[5-[(4-tert-butylphenyl)sulfonylmethyl]-3-methylpyrazol-1-yl]-4-chloroisoquinoline;4-[5-[(4-tert-butylphenyl)sulfonylmethyl]-3-methylpyrazol-1-yl]-8-fluoroquinoline?
The IUPAC name of 5-[5-[(4-tert-butyl-3-fluorophenyl)sulfonylmethyl]-3-methylpyrazol-1-yl]quinoline;5-[5-[(4-tert-butylphenyl)sulfonylmethyl]-3-(difluoromethyl)pyrazol-1-yl]quinoline;1-[5-[(4-tert-butylphenyl)sulfonylmethyl]-3-methylpyrazol-1-yl]-4-chloroisoquinoline;4-[5-[(4-tert-butylphenyl)sulfonylmethyl]-3-methylpyrazol-1-yl]-8-fluoroquinoline (CID 159079854) is 5-[5-[(4-tert-butyl-3-fluorophenyl)sulfonylmethyl]-3-methylpyrazol-1-yl]quinoline;5-[5-[(4-tert-butylphenyl)sulfonylmethyl]-3-(difluoromethyl)pyrazol-1-yl]quinoline;1-[5-[(4-tert-butylphenyl)sulfonylmethyl]-3-methylpyrazol-1-yl]-4-chloroisoquinoline;4-[5-[(4-tert-butylphenyl)sulfonylmethyl]-3-methylpyrazol-1-yl]-8-fluoroquinoline.
What is the SMILES notation for 5-[5-[(4-tert-butyl-3-fluorophenyl)sulfonylmethyl]-3-methylpyrazol-1-yl]quinoline;5-[5-[(4-tert-butylphenyl)sulfonylmethyl]-3-(difluoromethyl)pyrazol-1-yl]quinoline;1-[5-[(4-tert-butylphenyl)sulfonylmethyl]-3-methylpyrazol-1-yl]-4-chloroisoquinoline;4-[5-[(4-tert-butylphenyl)sulfonylmethyl]-3-methylpyrazol-1-yl]-8-fluoroquinoline?
The canonical SMILES for 5-[5-[(4-tert-butyl-3-fluorophenyl)sulfonylmethyl]-3-methylpyrazol-1-yl]quinoline;5-[5-[(4-tert-butylphenyl)sulfonylmethyl]-3-(difluoromethyl)pyrazol-1-yl]quinoline;1-[5-[(4-tert-butylphenyl)sulfonylmethyl]-3-methylpyrazol-1-yl]-4-chloroisoquinoline;4-[5-[(4-tert-butylphenyl)sulfonylmethyl]-3-methylpyrazol-1-yl]-8-fluoroquinoline is CC(C)(C)c1ccc(S(=O)(=O)Cc2cc(C(F)F)nn2-c2cccc3ncccc23)cc1.Cc1cc(CS(=O)(=O)c2ccc(C(C)(C)C)c(F)c2)n(-c2cccc3ncccc23)n1.Cc1cc(CS(=O)(=O)c2ccc(C(C)(C)C)cc2)n(-c2ccnc3c(F)cccc23)n1.Cc1cc(CS(=O)(=O)c2ccc(C(C)(C)C)cc2)n(-c2ncc(Cl)c3ccccc23)n1.
What is the InChIKey of 5-[5-[(4-tert-butyl-3-fluorophenyl)sulfonylmethyl]-3-methylpyrazol-1-yl]quinoline;5-[5-[(4-tert-butylphenyl)sulfonylmethyl]-3-(difluoromethyl)pyrazol-1-yl]quinoline;1-[5-[(4-tert-butylphenyl)sulfonylmethyl]-3-methylpyrazol-1-yl]-4-chloroisoquinoline;4-[5-[(4-tert-butylphenyl)sulfonylmethyl]-3-methylpyrazol-1-yl]-8-fluoroquinoline?
The InChIKey is KASHVZWZYDKELA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24ClN3O2S.C24H23F2N3O2S.2C24H24FN3O2S/c1-16-13-18(15-31(29,30)19-11-9-17(10-12-19)24(2,3)4)28(27-16)23-21-8-6-5-7-20(21)22(25)14-26-23;1-24(2,3)16-9-11-18(12-10-16)32(30,31)15-17-14-21(23(25)26)28-29(17)22-8-4-7-20-19(22)6-5-13-27-20;1-16-13-17(28(27-16)23-9-5-8-22-19(23)7-6-12-26-22)15-31(29,30)18-10-11-20(21(25)14-18)24(2,3)4;1-16-14-18(15-31(29,30)19-10-8-17(9-11-19)24(2,3)4)28(27-16)22-12-13-26-23-20(22)6-5-7-21(23)25/h5-14H,15H2,1-4H3;4-14,23H,15H2,1-3H3;2*5-14H,15H2,1-4H3.
What are the key properties of 5-[5-[(4-tert-butyl-3-fluorophenyl)sulfonylmethyl]-3-methylpyrazol-1-yl]quinoline;5-[5-[(4-tert-butylphenyl)sulfonylmethyl]-3-(difluoromethyl)pyrazol-1-yl]quinoline;1-[5-[(4-tert-butylphenyl)sulfonylmethyl]-3-methylpyrazol-1-yl]-4-chloroisoquinoline;4-[5-[(4-tert-butylphenyl)sulfonylmethyl]-3-methylpyrazol-1-yl]-8-fluoroquinoline?
5-[5-[(4-tert-butyl-3-fluorophenyl)sulfonylmethyl]-3-methylpyrazol-1-yl]quinoline;5-[5-[(4-tert-butylphenyl)sulfonylmethyl]-3-(difluoromethyl)pyrazol-1-yl]quinoline;1-[5-[(4-tert-butylphenyl)sulfonylmethyl]-3-methylpyrazol-1-yl]-4-chloroisoquinoline;4-[5-[(4-tert-butylphenyl)sulfonylmethyl]-3-methylpyrazol-1-yl]-8-fluoroquinoline has a molecular weight of 1784.60 g/mol, XLogP of 21.56, 17 rotatable bonds, 0 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-[(4-tert-butyl-3-fluorophenyl)sulfonylmethyl]-3-methylpyrazol-1-yl]quinoline;5-[5-[(4-tert-butylphenyl)sulfonylmethyl]-3-(difluoromethyl)pyrazol-1-yl]quinoline;1-[5-[(4-tert-butylphenyl)sulfonylmethyl]-3-methylpyrazol-1-yl]-4-chloroisoquinoline;4-[5-[(4-tert-butylphenyl)sulfonylmethyl]-3-methylpyrazol-1-yl]-8-fluoroquinoline is sourced from PubChem (CID 159079854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).