2-[5-ethyl-3-(3-fluoro-4-methylphenyl)pyrazol-1-yl]-1-(2-methyl-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-5-yl)ethanone;2-[5-ethyl-3-(3-fluoro-4-methylphenyl)pyrazol-1-yl]-1-(2-methyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)ethanone;bis(2-[3-(4-methoxy-3-methylphenyl)-5-phenylpyrazol-1-yl]-1-(2-methyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)ethanone)

C96H102F2N16O6S4 — CID 159905681

About 2-[5-ethyl-3-(3-fluoro-4-methylphenyl)pyrazol-1-yl]-1-(2-methyl-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-5-yl)ethanone;2-[5-ethyl-3-(3-fluoro-4-methylphenyl)pyrazol-1-yl]-1-(2-methyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)ethanone;bis(2-[3-(4-methoxy-3-methylphenyl)-5-phenylpyrazol-1-yl]-1-(2-methyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)ethanone)

2-[5-ethyl-3-(3-fluoro-4-methylphenyl)pyrazol-1-yl]-1-(2-methyl-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-5-yl)ethanone;2-[5-ethyl-3-(3-fluoro-4-methylphenyl)pyrazol-1-yl]-1-(2-methyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)ethanone;bis(2-[3-(4-methoxy-3-methylphenyl)-5-phenylpyrazol-1-yl]-1-(2-methyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)ethanone) (PubChem CID 159905681) has the molecular formula C96H102F2N16O6S4 and a molecular weight of 1742.24 g/mol. Its IUPAC name is 2-[5-ethyl-3-(3-fluoro-4-methylphenyl)pyrazol-1-yl]-1-(2-methyl-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-5-yl)ethanone;2-[5-ethyl-3-(3-fluoro-4-methylphenyl)pyrazol-1-yl]-1-(2-methyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)ethanone;bis(2-[3-(4-methoxy-3-methylphenyl)-5-phenylpyrazol-1-yl]-1-(2-methyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)ethanone).

Molecular Properties

• Compound Name: 2-[5-ethyl-3-(3-fluoro-4-methylphenyl)pyrazol-1-yl]-1-(2-methyl-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-5-yl)ethanone;2-[5-ethyl-3-(3-fluoro-4-methylphenyl)pyrazol-1-yl]-1-(2-methyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)ethanone;bis(2-[3-(4-methoxy-3-methylphenyl)-5-phenylpyrazol-1-yl]-1-(2-methyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)ethanone)
• PubChem CID: 159905681
• Molecular Formula: C96H102F2N16O6S4
• Molecular Weight: 1742.24 g/mol
• Exact Mass: 1740.70
• IUPAC Name: 2-[5-ethyl-3-(3-fluoro-4-methylphenyl)pyrazol-1-yl]-1-(2-methyl-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-5-yl)ethanone;2-[5-ethyl-3-(3-fluoro-4-methylphenyl)pyrazol-1-yl]-1-(2-methyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)ethanone;bis(2-[3-(4-methoxy-3-methylphenyl)-5-phenylpyrazol-1-yl]-1-(2-methyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)ethanone)
• SMILES: CCc1cc(-c2ccc(C)c(F)c2)nn1CC(=O)N1CCc2nc(C)sc2CC1.CCc1cc(-c2ccc(C)c(F)c2)nn1CC(=O)N1Cc2nc(C)sc2C1.COc1ccc(-c2cc(-c3ccccc3)n(CC(=O)N3CCc4nc(C)sc4CC3)n2)cc1C.COc1ccc(-c2cc(-c3ccccc3)n(CC(=O)N3CCc4nc(C)sc4CC3)n2)cc1C
• InChI: InChI=1S/2C27H28N4O2S.C22H25FN4OS.C20H21FN4OS/c2*1-18-15-21(9-10-25(18)33-3)23-16-24(20-7-5-4-6-8-20)31(29-23)17-27(32)30-13-11-22-26(12-14-30)34-19(2)28-22;1-4-17-12-20(16-6-5-14(2)18(23)11-16)25-27(17)13-22(28)26-9-7-19-21(8-10-26)29-15(3)24-19;1-4-15-8-17(14-6-5-12(2)16(21)7-14)23-25(15)11-20(26)24-9-18-19(10-24)27-13(3)22-18/h2*4-10,15-16H,11-14,17H2,1-3H3;5-6,11-12H,4,7-10,13H2,1-3H3;5-8H,4,9-11H2,1-3H3
• InChIKey: NWNQTKAIXMIUJT-UHFFFAOYSA-N
• XLogP: 17.67
• TPSA: 222.54 Ų
• H-Bond Acceptors: 22
• Rotatable Bonds: 18
• Heavy Atoms: 124
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1742.24
LogP ≤ 5	17.67
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	22

Frequently Asked Questions

What is the IUPAC name of 2-[5-ethyl-3-(3-fluoro-4-methylphenyl)pyrazol-1-yl]-1-(2-methyl-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-5-yl)ethanone;2-[5-ethyl-3-(3-fluoro-4-methylphenyl)pyrazol-1-yl]-1-(2-methyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)ethanone;bis(2-[3-(4-methoxy-3-methylphenyl)-5-phenylpyrazol-1-yl]-1-(2-methyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)ethanone)?

The IUPAC name of 2-[5-ethyl-3-(3-fluoro-4-methylphenyl)pyrazol-1-yl]-1-(2-methyl-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-5-yl)ethanone;2-[5-ethyl-3-(3-fluoro-4-methylphenyl)pyrazol-1-yl]-1-(2-methyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)ethanone;bis(2-[3-(4-methoxy-3-methylphenyl)-5-phenylpyrazol-1-yl]-1-(2-methyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)ethanone) (CID 159905681) is 2-[5-ethyl-3-(3-fluoro-4-methylphenyl)pyrazol-1-yl]-1-(2-methyl-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-5-yl)ethanone;2-[5-ethyl-3-(3-fluoro-4-methylphenyl)pyrazol-1-yl]-1-(2-methyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)ethanone;bis(2-[3-(4-methoxy-3-methylphenyl)-5-phenylpyrazol-1-yl]-1-(2-methyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)ethanone).

What is the SMILES notation for 2-[5-ethyl-3-(3-fluoro-4-methylphenyl)pyrazol-1-yl]-1-(2-methyl-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-5-yl)ethanone;2-[5-ethyl-3-(3-fluoro-4-methylphenyl)pyrazol-1-yl]-1-(2-methyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)ethanone;bis(2-[3-(4-methoxy-3-methylphenyl)-5-phenylpyrazol-1-yl]-1-(2-methyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)ethanone)?

The canonical SMILES for 2-[5-ethyl-3-(3-fluoro-4-methylphenyl)pyrazol-1-yl]-1-(2-methyl-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-5-yl)ethanone;2-[5-ethyl-3-(3-fluoro-4-methylphenyl)pyrazol-1-yl]-1-(2-methyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)ethanone;bis(2-[3-(4-methoxy-3-methylphenyl)-5-phenylpyrazol-1-yl]-1-(2-methyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)ethanone) is CCc1cc(-c2ccc(C)c(F)c2)nn1CC(=O)N1CCc2nc(C)sc2CC1.CCc1cc(-c2ccc(C)c(F)c2)nn1CC(=O)N1Cc2nc(C)sc2C1.COc1ccc(-c2cc(-c3ccccc3)n(CC(=O)N3CCc4nc(C)sc4CC3)n2)cc1C.COc1ccc(-c2cc(-c3ccccc3)n(CC(=O)N3CCc4nc(C)sc4CC3)n2)cc1C.

What is the InChIKey of 2-[5-ethyl-3-(3-fluoro-4-methylphenyl)pyrazol-1-yl]-1-(2-methyl-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-5-yl)ethanone;2-[5-ethyl-3-(3-fluoro-4-methylphenyl)pyrazol-1-yl]-1-(2-methyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)ethanone;bis(2-[3-(4-methoxy-3-methylphenyl)-5-phenylpyrazol-1-yl]-1-(2-methyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)ethanone)?

The InChIKey is NWNQTKAIXMIUJT-UHFFFAOYSA-N. The full InChI is InChI=1S/2C27H28N4O2S.C22H25FN4OS.C20H21FN4OS/c2*1-18-15-21(9-10-25(18)33-3)23-16-24(20-7-5-4-6-8-20)31(29-23)17-27(32)30-13-11-22-26(12-14-30)34-19(2)28-22;1-4-17-12-20(16-6-5-14(2)18(23)11-16)25-27(17)13-22(28)26-9-7-19-21(8-10-26)29-15(3)24-19;1-4-15-8-17(14-6-5-12(2)16(21)7-14)23-25(15)11-20(26)24-9-18-19(10-24)27-13(3)22-18/h2*4-10,15-16H,11-14,17H2,1-3H3;5-6,11-12H,4,7-10,13H2,1-3H3;5-8H,4,9-11H2,1-3H3.

What are the key properties of 2-[5-ethyl-3-(3-fluoro-4-methylphenyl)pyrazol-1-yl]-1-(2-methyl-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-5-yl)ethanone;2-[5-ethyl-3-(3-fluoro-4-methylphenyl)pyrazol-1-yl]-1-(2-methyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)ethanone;bis(2-[3-(4-methoxy-3-methylphenyl)-5-phenylpyrazol-1-yl]-1-(2-methyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)ethanone)?

2-[5-ethyl-3-(3-fluoro-4-methylphenyl)pyrazol-1-yl]-1-(2-methyl-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-5-yl)ethanone;2-[5-ethyl-3-(3-fluoro-4-methylphenyl)pyrazol-1-yl]-1-(2-methyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)ethanone;bis(2-[3-(4-methoxy-3-methylphenyl)-5-phenylpyrazol-1-yl]-1-(2-methyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)ethanone) has a molecular weight of 1742.24 g/mol, XLogP of 17.67, 18 rotatable bonds, 0 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-ethyl-3-(3-fluoro-4-methylphenyl)pyrazol-1-yl]-1-(2-methyl-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-5-yl)ethanone;2-[5-ethyl-3-(3-fluoro-4-methylphenyl)pyrazol-1-yl]-1-(2-methyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)ethanone;bis(2-[3-(4-methoxy-3-methylphenyl)-5-phenylpyrazol-1-yl]-1-(2-methyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)ethanone) is sourced from PubChem (CID 159905681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).