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

C99H90F4N16O6S2 — CID 160926741

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

1-(2-ethyl-4,6-dihydropyrrolo[3,4-d][1,3]oxazol-5-yl)-2-[3-(4-fluoro-3-methylphenyl)-5-phenylpyrazol-1-yl]ethanone;2-[3-(3-fluoro-4-methylphenyl)-5-phenylpyrazol-1-yl]-1-(2-methyl-4,6-dihydropyrrolo[3,4-d][1,3]oxazol-5-yl)ethanone;2-[3-(3-fluoro-4-methylphenyl)-5-phenylpyrazol-1-yl]-1-(2-methyl-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-5-yl)ethanone;2-[3-(3-fluoro-4-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 160926741) has the molecular formula C99H90F4N16O6S2 and a molecular weight of 1740.04 g/mol. Its IUPAC name is 1-(2-ethyl-4,6-dihydropyrrolo[3,4-d][1,3]oxazol-5-yl)-2-[3-(4-fluoro-3-methylphenyl)-5-phenylpyrazol-1-yl]ethanone;2-[3-(3-fluoro-4-methylphenyl)-5-phenylpyrazol-1-yl]-1-(2-methyl-4,6-dihydropyrrolo[3,4-d][1,3]oxazol-5-yl)ethanone;2-[3-(3-fluoro-4-methylphenyl)-5-phenylpyrazol-1-yl]-1-(2-methyl-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-5-yl)ethanone;2-[3-(3-fluoro-4-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: 1-(2-ethyl-4,6-dihydropyrrolo[3,4-d][1,3]oxazol-5-yl)-2-[3-(4-fluoro-3-methylphenyl)-5-phenylpyrazol-1-yl]ethanone;2-[3-(3-fluoro-4-methylphenyl)-5-phenylpyrazol-1-yl]-1-(2-methyl-4,6-dihydropyrrolo[3,4-d][1,3]oxazol-5-yl)ethanone;2-[3-(3-fluoro-4-methylphenyl)-5-phenylpyrazol-1-yl]-1-(2-methyl-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-5-yl)ethanone;2-[3-(3-fluoro-4-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: 160926741
• Molecular Formula: C99H90F4N16O6S2
• Molecular Weight: 1740.04 g/mol
• Exact Mass: 1738.66
• IUPAC Name: 1-(2-ethyl-4,6-dihydropyrrolo[3,4-d][1,3]oxazol-5-yl)-2-[3-(4-fluoro-3-methylphenyl)-5-phenylpyrazol-1-yl]ethanone;2-[3-(3-fluoro-4-methylphenyl)-5-phenylpyrazol-1-yl]-1-(2-methyl-4,6-dihydropyrrolo[3,4-d][1,3]oxazol-5-yl)ethanone;2-[3-(3-fluoro-4-methylphenyl)-5-phenylpyrazol-1-yl]-1-(2-methyl-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-5-yl)ethanone;2-[3-(3-fluoro-4-methylphenyl)-5-phenylpyrazol-1-yl]-1-(2-methyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)ethanone
• SMILES: CCc1nc2c(o1)CN(C(=O)Cn1nc(-c3ccc(F)c(C)c3)cc1-c1ccccc1)C2.Cc1nc2c(o1)CN(C(=O)Cn1nc(-c3ccc(C)c(F)c3)cc1-c1ccccc1)C2.Cc1nc2c(s1)CCN(C(=O)Cn1nc(-c3ccc(C)c(F)c3)cc1-c1ccccc1)CC2.Cc1nc2c(s1)CN(C(=O)Cn1nc(-c3ccc(C)c(F)c3)cc1-c1ccccc1)C2
• InChI: InChI=1S/C26H25FN4OS.C25H23FN4O2.C24H21FN4O2.C24H21FN4OS/c1-17-8-9-20(14-21(17)27)23-15-24(19-6-4-3-5-7-19)31(29-23)16-26(32)30-12-10-22-25(11-13-30)33-18(2)28-22;1-3-24-27-21-13-29(14-23(21)32-24)25(31)15-30-22(17-7-5-4-6-8-17)12-20(28-30)18-9-10-19(26)16(2)11-18;2*1-15-8-9-18(10-19(15)25)20-11-22(17-6-4-3-5-7-17)29(27-20)14-24(30)28-12-21-23(13-28)31-16(2)26-21/h3-9,14-15H,10-13,16H2,1-2H3;4-12H,3,13-15H2,1-2H3;2*3-11H,12-14H2,1-2H3
• InChIKey: SSSYIVBQTOKXKM-UHFFFAOYSA-N
• XLogP: 19.29
• TPSA: 230.36 Ų
• H-Bond Acceptors: 20
• Rotatable Bonds: 17
• Heavy Atoms: 127
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1740.04
LogP ≤ 5	19.29
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	20

Frequently Asked Questions

What is the IUPAC name of 1-(2-ethyl-4,6-dihydropyrrolo[3,4-d][1,3]oxazol-5-yl)-2-[3-(4-fluoro-3-methylphenyl)-5-phenylpyrazol-1-yl]ethanone;2-[3-(3-fluoro-4-methylphenyl)-5-phenylpyrazol-1-yl]-1-(2-methyl-4,6-dihydropyrrolo[3,4-d][1,3]oxazol-5-yl)ethanone;2-[3-(3-fluoro-4-methylphenyl)-5-phenylpyrazol-1-yl]-1-(2-methyl-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-5-yl)ethanone;2-[3-(3-fluoro-4-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 1-(2-ethyl-4,6-dihydropyrrolo[3,4-d][1,3]oxazol-5-yl)-2-[3-(4-fluoro-3-methylphenyl)-5-phenylpyrazol-1-yl]ethanone;2-[3-(3-fluoro-4-methylphenyl)-5-phenylpyrazol-1-yl]-1-(2-methyl-4,6-dihydropyrrolo[3,4-d][1,3]oxazol-5-yl)ethanone;2-[3-(3-fluoro-4-methylphenyl)-5-phenylpyrazol-1-yl]-1-(2-methyl-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-5-yl)ethanone;2-[3-(3-fluoro-4-methylphenyl)-5-phenylpyrazol-1-yl]-1-(2-methyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)ethanone (CID 160926741) is 1-(2-ethyl-4,6-dihydropyrrolo[3,4-d][1,3]oxazol-5-yl)-2-[3-(4-fluoro-3-methylphenyl)-5-phenylpyrazol-1-yl]ethanone;2-[3-(3-fluoro-4-methylphenyl)-5-phenylpyrazol-1-yl]-1-(2-methyl-4,6-dihydropyrrolo[3,4-d][1,3]oxazol-5-yl)ethanone;2-[3-(3-fluoro-4-methylphenyl)-5-phenylpyrazol-1-yl]-1-(2-methyl-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-5-yl)ethanone;2-[3-(3-fluoro-4-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 1-(2-ethyl-4,6-dihydropyrrolo[3,4-d][1,3]oxazol-5-yl)-2-[3-(4-fluoro-3-methylphenyl)-5-phenylpyrazol-1-yl]ethanone;2-[3-(3-fluoro-4-methylphenyl)-5-phenylpyrazol-1-yl]-1-(2-methyl-4,6-dihydropyrrolo[3,4-d][1,3]oxazol-5-yl)ethanone;2-[3-(3-fluoro-4-methylphenyl)-5-phenylpyrazol-1-yl]-1-(2-methyl-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-5-yl)ethanone;2-[3-(3-fluoro-4-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 1-(2-ethyl-4,6-dihydropyrrolo[3,4-d][1,3]oxazol-5-yl)-2-[3-(4-fluoro-3-methylphenyl)-5-phenylpyrazol-1-yl]ethanone;2-[3-(3-fluoro-4-methylphenyl)-5-phenylpyrazol-1-yl]-1-(2-methyl-4,6-dihydropyrrolo[3,4-d][1,3]oxazol-5-yl)ethanone;2-[3-(3-fluoro-4-methylphenyl)-5-phenylpyrazol-1-yl]-1-(2-methyl-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-5-yl)ethanone;2-[3-(3-fluoro-4-methylphenyl)-5-phenylpyrazol-1-yl]-1-(2-methyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)ethanone is CCc1nc2c(o1)CN(C(=O)Cn1nc(-c3ccc(F)c(C)c3)cc1-c1ccccc1)C2.Cc1nc2c(o1)CN(C(=O)Cn1nc(-c3ccc(C)c(F)c3)cc1-c1ccccc1)C2.Cc1nc2c(s1)CCN(C(=O)Cn1nc(-c3ccc(C)c(F)c3)cc1-c1ccccc1)CC2.Cc1nc2c(s1)CN(C(=O)Cn1nc(-c3ccc(C)c(F)c3)cc1-c1ccccc1)C2.

What is the InChIKey of 1-(2-ethyl-4,6-dihydropyrrolo[3,4-d][1,3]oxazol-5-yl)-2-[3-(4-fluoro-3-methylphenyl)-5-phenylpyrazol-1-yl]ethanone;2-[3-(3-fluoro-4-methylphenyl)-5-phenylpyrazol-1-yl]-1-(2-methyl-4,6-dihydropyrrolo[3,4-d][1,3]oxazol-5-yl)ethanone;2-[3-(3-fluoro-4-methylphenyl)-5-phenylpyrazol-1-yl]-1-(2-methyl-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-5-yl)ethanone;2-[3-(3-fluoro-4-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 SSSYIVBQTOKXKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25FN4OS.C25H23FN4O2.C24H21FN4O2.C24H21FN4OS/c1-17-8-9-20(14-21(17)27)23-15-24(19-6-4-3-5-7-19)31(29-23)16-26(32)30-12-10-22-25(11-13-30)33-18(2)28-22;1-3-24-27-21-13-29(14-23(21)32-24)25(31)15-30-22(17-7-5-4-6-8-17)12-20(28-30)18-9-10-19(26)16(2)11-18;2*1-15-8-9-18(10-19(15)25)20-11-22(17-6-4-3-5-7-17)29(27-20)14-24(30)28-12-21-23(13-28)31-16(2)26-21/h3-9,14-15H,10-13,16H2,1-2H3;4-12H,3,13-15H2,1-2H3;2*3-11H,12-14H2,1-2H3.

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

1-(2-ethyl-4,6-dihydropyrrolo[3,4-d][1,3]oxazol-5-yl)-2-[3-(4-fluoro-3-methylphenyl)-5-phenylpyrazol-1-yl]ethanone;2-[3-(3-fluoro-4-methylphenyl)-5-phenylpyrazol-1-yl]-1-(2-methyl-4,6-dihydropyrrolo[3,4-d][1,3]oxazol-5-yl)ethanone;2-[3-(3-fluoro-4-methylphenyl)-5-phenylpyrazol-1-yl]-1-(2-methyl-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-5-yl)ethanone;2-[3-(3-fluoro-4-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 1740.04 g/mol, XLogP of 19.29, 17 rotatable bonds, 0 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2-ethyl-4,6-dihydropyrrolo[3,4-d][1,3]oxazol-5-yl)-2-[3-(4-fluoro-3-methylphenyl)-5-phenylpyrazol-1-yl]ethanone;2-[3-(3-fluoro-4-methylphenyl)-5-phenylpyrazol-1-yl]-1-(2-methyl-4,6-dihydropyrrolo[3,4-d][1,3]oxazol-5-yl)ethanone;2-[3-(3-fluoro-4-methylphenyl)-5-phenylpyrazol-1-yl]-1-(2-methyl-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-5-yl)ethanone;2-[3-(3-fluoro-4-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 160926741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).