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

C70H64F7N9O8S3 — CID 157105466

IUPAC5-[5-[(4-tert-butylphenyl)sulfonylmethyl]-3-(difluoromethyl)pyrazol-1-yl]quinoline;5-[3-(difluoromethyl)-5-[(4-propan-2-yloxyphenyl)sulfonylmethyl]pyrazol-1-yl]quinoline;5-[5-[(4-propan-2-yloxyphenyl)sulfonylmethyl]-3-(trifluoromethyl)pyrazol-1-yl]isoquinoline
SMILESCC(C)(C)c1ccc(S(=O)(=O)Cc2cc(C(F)F)nn2-c2cccc3ncccc23)cc1.CC(C)Oc1ccc(S(=O)(=O)Cc2cc(C(F)(F)F)nn2-c2cccc3cnccc23)cc1.CC(C)Oc1ccc(S(=O)(=O)Cc2cc(C(F)F)nn2-c2cccc3ncccc23)cc1
InChIInChI=1S/C24H23F2N3O2S.C23H20F3N3O3S.C23H21F2N3O3S/c1-24(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;1-15(2)32-18-6-8-19(9-7-18)33(30,31)14-17-12-22(23(24,25)26)28-29(17)21-5-3-4-16-13-27-11-10-20(16)21;1-15(2)31-17-8-10-18(11-9-17)32(29,30)14-16-13-21(23(24)25)27-28(16)22-7-3-6-20-19(22)5-4-12-26-20/h4-14,23H,15H2,1-3H3;3-13,15H,14H2,1-2H3;3-13,15,23H,14H2,1-2H3
InChIKeyAGGCFPJTBQZOBH-UHFFFAOYSA-N
MW1388.52 g/mol
LogP15.95
Rot. Bonds18

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

5-[5-[(4-tert-butylphenyl)sulfonylmethyl]-3-(difluoromethyl)pyrazol-1-yl]quinoline;5-[3-(difluoromethyl)-5-[(4-propan-2-yloxyphenyl)sulfonylmethyl]pyrazol-1-yl]quinoline;5-[5-[(4-propan-2-yloxyphenyl)sulfonylmethyl]-3-(trifluoromethyl)pyrazol-1-yl]isoquinoline (PubChem CID 157105466) has the molecular formula C70H64F7N9O8S3 and a molecular weight of 1388.52 g/mol. Its IUPAC name is 5-[5-[(4-tert-butylphenyl)sulfonylmethyl]-3-(difluoromethyl)pyrazol-1-yl]quinoline;5-[3-(difluoromethyl)-5-[(4-propan-2-yloxyphenyl)sulfonylmethyl]pyrazol-1-yl]quinoline;5-[5-[(4-propan-2-yloxyphenyl)sulfonylmethyl]-3-(trifluoromethyl)pyrazol-1-yl]isoquinoline.

Molecular Properties

Compound Name5-[5-[(4-tert-butylphenyl)sulfonylmethyl]-3-(difluoromethyl)pyrazol-1-yl]quinoline;5-[3-(difluoromethyl)-5-[(4-propan-2-yloxyphenyl)sulfonylmethyl]pyrazol-1-yl]quinoline;5-[5-[(4-propan-2-yloxyphenyl)sulfonylmethyl]-3-(trifluoromethyl)pyrazol-1-yl]isoquinoline
PubChem CID157105466
Molecular FormulaC70H64F7N9O8S3
Molecular Weight1388.52 g/mol
Exact Mass1387.39
IUPAC Name5-[5-[(4-tert-butylphenyl)sulfonylmethyl]-3-(difluoromethyl)pyrazol-1-yl]quinoline;5-[3-(difluoromethyl)-5-[(4-propan-2-yloxyphenyl)sulfonylmethyl]pyrazol-1-yl]quinoline;5-[5-[(4-propan-2-yloxyphenyl)sulfonylmethyl]-3-(trifluoromethyl)pyrazol-1-yl]isoquinoline
SMILESCC(C)(C)c1ccc(S(=O)(=O)Cc2cc(C(F)F)nn2-c2cccc3ncccc23)cc1.CC(C)Oc1ccc(S(=O)(=O)Cc2cc(C(F)(F)F)nn2-c2cccc3cnccc23)cc1.CC(C)Oc1ccc(S(=O)(=O)Cc2cc(C(F)F)nn2-c2cccc3ncccc23)cc1
InChIInChI=1S/C24H23F2N3O2S.C23H20F3N3O3S.C23H21F2N3O3S/c1-24(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;1-15(2)32-18-6-8-19(9-7-18)33(30,31)14-17-12-22(23(24,25)26)28-29(17)21-5-3-4-16-13-27-11-10-20(16)21;1-15(2)31-17-8-10-18(11-9-17)32(29,30)14-16-13-21(23(24)25)27-28(16)22-7-3-6-20-19(22)5-4-12-26-20/h4-14,23H,15H2,1-3H3;3-13,15H,14H2,1-2H3;3-13,15,23H,14H2,1-2H3
InChIKeyAGGCFPJTBQZOBH-UHFFFAOYSA-N
XLogP15.95
TPSA213.01 Ų
H-Bond Donors
H-Bond Acceptors17
Rotatable Bonds18
Heavy Atoms97
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001388.52
LogP ≤ 515.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1017

Analyze 5-[5-[(4-tert-butylphenyl)sulfonylmethyl]-3-(difluoromethyl)pyrazol-1-yl]quinoline;5-[3-(difluoromethyl)-5-[(4-propan-2-yloxyphenyl)sulfonylmethyl]pyrazol-1-yl]quinoline;5-[5-[(4-propan-2-yloxyphenyl)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-(difluoromethyl)pyrazol-1-yl]quinoline;5-[3-(difluoromethyl)-5-[(4-propan-2-yloxyphenyl)sulfonylmethyl]pyrazol-1-yl]quinoline;5-[5-[(4-propan-2-yloxyphenyl)sulfonylmethyl]-3-(trifluoromethyl)pyrazol-1-yl]isoquinoline?
The IUPAC name of 5-[5-[(4-tert-butylphenyl)sulfonylmethyl]-3-(difluoromethyl)pyrazol-1-yl]quinoline;5-[3-(difluoromethyl)-5-[(4-propan-2-yloxyphenyl)sulfonylmethyl]pyrazol-1-yl]quinoline;5-[5-[(4-propan-2-yloxyphenyl)sulfonylmethyl]-3-(trifluoromethyl)pyrazol-1-yl]isoquinoline (CID 157105466) is 5-[5-[(4-tert-butylphenyl)sulfonylmethyl]-3-(difluoromethyl)pyrazol-1-yl]quinoline;5-[3-(difluoromethyl)-5-[(4-propan-2-yloxyphenyl)sulfonylmethyl]pyrazol-1-yl]quinoline;5-[5-[(4-propan-2-yloxyphenyl)sulfonylmethyl]-3-(trifluoromethyl)pyrazol-1-yl]isoquinoline.
What is the SMILES notation for 5-[5-[(4-tert-butylphenyl)sulfonylmethyl]-3-(difluoromethyl)pyrazol-1-yl]quinoline;5-[3-(difluoromethyl)-5-[(4-propan-2-yloxyphenyl)sulfonylmethyl]pyrazol-1-yl]quinoline;5-[5-[(4-propan-2-yloxyphenyl)sulfonylmethyl]-3-(trifluoromethyl)pyrazol-1-yl]isoquinoline?
The canonical SMILES for 5-[5-[(4-tert-butylphenyl)sulfonylmethyl]-3-(difluoromethyl)pyrazol-1-yl]quinoline;5-[3-(difluoromethyl)-5-[(4-propan-2-yloxyphenyl)sulfonylmethyl]pyrazol-1-yl]quinoline;5-[5-[(4-propan-2-yloxyphenyl)sulfonylmethyl]-3-(trifluoromethyl)pyrazol-1-yl]isoquinoline is CC(C)(C)c1ccc(S(=O)(=O)Cc2cc(C(F)F)nn2-c2cccc3ncccc23)cc1.CC(C)Oc1ccc(S(=O)(=O)Cc2cc(C(F)(F)F)nn2-c2cccc3cnccc23)cc1.CC(C)Oc1ccc(S(=O)(=O)Cc2cc(C(F)F)nn2-c2cccc3ncccc23)cc1.
What is the InChIKey of 5-[5-[(4-tert-butylphenyl)sulfonylmethyl]-3-(difluoromethyl)pyrazol-1-yl]quinoline;5-[3-(difluoromethyl)-5-[(4-propan-2-yloxyphenyl)sulfonylmethyl]pyrazol-1-yl]quinoline;5-[5-[(4-propan-2-yloxyphenyl)sulfonylmethyl]-3-(trifluoromethyl)pyrazol-1-yl]isoquinoline?
The InChIKey is AGGCFPJTBQZOBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23F2N3O2S.C23H20F3N3O3S.C23H21F2N3O3S/c1-24(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;1-15(2)32-18-6-8-19(9-7-18)33(30,31)14-17-12-22(23(24,25)26)28-29(17)21-5-3-4-16-13-27-11-10-20(16)21;1-15(2)31-17-8-10-18(11-9-17)32(29,30)14-16-13-21(23(24)25)27-28(16)22-7-3-6-20-19(22)5-4-12-26-20/h4-14,23H,15H2,1-3H3;3-13,15H,14H2,1-2H3;3-13,15,23H,14H2,1-2H3.
What are the key properties of 5-[5-[(4-tert-butylphenyl)sulfonylmethyl]-3-(difluoromethyl)pyrazol-1-yl]quinoline;5-[3-(difluoromethyl)-5-[(4-propan-2-yloxyphenyl)sulfonylmethyl]pyrazol-1-yl]quinoline;5-[5-[(4-propan-2-yloxyphenyl)sulfonylmethyl]-3-(trifluoromethyl)pyrazol-1-yl]isoquinoline?
5-[5-[(4-tert-butylphenyl)sulfonylmethyl]-3-(difluoromethyl)pyrazol-1-yl]quinoline;5-[3-(difluoromethyl)-5-[(4-propan-2-yloxyphenyl)sulfonylmethyl]pyrazol-1-yl]quinoline;5-[5-[(4-propan-2-yloxyphenyl)sulfonylmethyl]-3-(trifluoromethyl)pyrazol-1-yl]isoquinoline has a molecular weight of 1388.52 g/mol, XLogP of 15.95, 18 rotatable bonds, 0 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-[(4-tert-butylphenyl)sulfonylmethyl]-3-(difluoromethyl)pyrazol-1-yl]quinoline;5-[3-(difluoromethyl)-5-[(4-propan-2-yloxyphenyl)sulfonylmethyl]pyrazol-1-yl]quinoline;5-[5-[(4-propan-2-yloxyphenyl)sulfonylmethyl]-3-(trifluoromethyl)pyrazol-1-yl]isoquinoline is sourced from PubChem (CID 157105466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).