2-[3-(4-fluoro-3-methylphenyl)-5-phenylpyrazol-1-yl]-1-(2-methoxy-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl)ethanone;2-[3-(4-fluoro-3-methylphenyl)-5-phenylpyrazol-1-yl]-1-(2-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl)ethanone;2-[3-(4-fluoro-3-methylphenyl)-5-phenylpyrazol-1-yl]-1-(4-phenyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)ethanone;2-[3-(4-fluoro-3-methylphenyl)-5-phenylpyrazol-1-yl]-1-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethanone

C113H104F4N16O5S — CID 159135619

About 2-[3-(4-fluoro-3-methylphenyl)-5-phenylpyrazol-1-yl]-1-(2-methoxy-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl)ethanone;2-[3-(4-fluoro-3-methylphenyl)-5-phenylpyrazol-1-yl]-1-(2-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl)ethanone;2-[3-(4-fluoro-3-methylphenyl)-5-phenylpyrazol-1-yl]-1-(4-phenyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)ethanone;2-[3-(4-fluoro-3-methylphenyl)-5-phenylpyrazol-1-yl]-1-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethanone

2-[3-(4-fluoro-3-methylphenyl)-5-phenylpyrazol-1-yl]-1-(2-methoxy-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl)ethanone;2-[3-(4-fluoro-3-methylphenyl)-5-phenylpyrazol-1-yl]-1-(2-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl)ethanone;2-[3-(4-fluoro-3-methylphenyl)-5-phenylpyrazol-1-yl]-1-(4-phenyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)ethanone;2-[3-(4-fluoro-3-methylphenyl)-5-phenylpyrazol-1-yl]-1-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethanone (PubChem CID 159135619) has the molecular formula C113H104F4N16O5S and a molecular weight of 1874.24 g/mol. Its IUPAC name is 2-[3-(4-fluoro-3-methylphenyl)-5-phenylpyrazol-1-yl]-1-(2-methoxy-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl)ethanone;2-[3-(4-fluoro-3-methylphenyl)-5-phenylpyrazol-1-yl]-1-(2-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl)ethanone;2-[3-(4-fluoro-3-methylphenyl)-5-phenylpyrazol-1-yl]-1-(4-phenyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)ethanone;2-[3-(4-fluoro-3-methylphenyl)-5-phenylpyrazol-1-yl]-1-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethanone.

Molecular Properties

• Compound Name: 2-[3-(4-fluoro-3-methylphenyl)-5-phenylpyrazol-1-yl]-1-(2-methoxy-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl)ethanone;2-[3-(4-fluoro-3-methylphenyl)-5-phenylpyrazol-1-yl]-1-(2-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl)ethanone;2-[3-(4-fluoro-3-methylphenyl)-5-phenylpyrazol-1-yl]-1-(4-phenyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)ethanone;2-[3-(4-fluoro-3-methylphenyl)-5-phenylpyrazol-1-yl]-1-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethanone
• PubChem CID: 159135619
• Molecular Formula: C113H104F4N16O5S
• Molecular Weight: 1874.24 g/mol
• Exact Mass: 1872.80
• IUPAC Name: 2-[3-(4-fluoro-3-methylphenyl)-5-phenylpyrazol-1-yl]-1-(2-methoxy-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl)ethanone;2-[3-(4-fluoro-3-methylphenyl)-5-phenylpyrazol-1-yl]-1-(2-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl)ethanone;2-[3-(4-fluoro-3-methylphenyl)-5-phenylpyrazol-1-yl]-1-(4-phenyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)ethanone;2-[3-(4-fluoro-3-methylphenyl)-5-phenylpyrazol-1-yl]-1-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethanone
• SMILES: COc1ccc2c(n1)CCN(C(=O)Cn1nc(-c3ccc(F)c(C)c3)cc1-c1ccccc1)CC2.Cc1cc(-c2cc(-c3ccccc3)n(CC(=O)N3CCc4ccccc4CC3)n2)ccc1F.Cc1cc(-c2cc(-c3ccccc3)n(CC(=O)N3CCc4ncnc(-c5ccccc5)c4CC3)n2)ccc1F.Cc1nc2c(s1)CN(C(=O)Cn1nc(-c3ccc(F)c(C)c3)cc1-c1ccccc1)CC2
• InChI: InChI=1S/C32H28FN5O.C28H27FN4O2.C28H26FN3O.C25H23FN4OS/c1-22-18-25(12-13-27(22)33)29-19-30(23-8-4-2-5-9-23)38(36-29)20-31(39)37-16-14-26-28(15-17-37)34-21-35-32(26)24-10-6-3-7-11-24;1-19-16-22(8-10-23(19)29)25-17-26(21-6-4-3-5-7-21)33(31-25)18-28(34)32-14-12-20-9-11-27(35-2)30-24(20)13-15-32;1-20-17-24(11-12-25(20)29)26-18-27(23-9-3-2-4-10-23)32(30-26)19-28(33)31-15-13-21-7-5-6-8-22(21)14-16-31;1-16-12-19(8-9-20(16)26)22-13-23(18-6-4-3-5-7-18)30(28-22)15-25(31)29-11-10-21-24(14-29)32-17(2)27-21/h2-13,18-19,21H,14-17,20H2,1H3;3-11,16-17H,12-15,18H2,1-2H3;2-12,17-18H,13-16,19H2,1H3;3-9,12-13H,10-11,14-15H2,1-2H3
• InChIKey: KHLJRWGPIKVEKJ-UHFFFAOYSA-N
• XLogP: 20.75
• TPSA: 213.31 Ų
• H-Bond Acceptors: 18
• Rotatable Bonds: 18
• Heavy Atoms: 139
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1874.24
LogP ≤ 5	20.75
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	18

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-fluoro-3-methylphenyl)-5-phenylpyrazol-1-yl]-1-(2-methoxy-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl)ethanone;2-[3-(4-fluoro-3-methylphenyl)-5-phenylpyrazol-1-yl]-1-(2-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl)ethanone;2-[3-(4-fluoro-3-methylphenyl)-5-phenylpyrazol-1-yl]-1-(4-phenyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)ethanone;2-[3-(4-fluoro-3-methylphenyl)-5-phenylpyrazol-1-yl]-1-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethanone?

The IUPAC name of 2-[3-(4-fluoro-3-methylphenyl)-5-phenylpyrazol-1-yl]-1-(2-methoxy-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl)ethanone;2-[3-(4-fluoro-3-methylphenyl)-5-phenylpyrazol-1-yl]-1-(2-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl)ethanone;2-[3-(4-fluoro-3-methylphenyl)-5-phenylpyrazol-1-yl]-1-(4-phenyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)ethanone;2-[3-(4-fluoro-3-methylphenyl)-5-phenylpyrazol-1-yl]-1-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethanone (CID 159135619) is 2-[3-(4-fluoro-3-methylphenyl)-5-phenylpyrazol-1-yl]-1-(2-methoxy-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl)ethanone;2-[3-(4-fluoro-3-methylphenyl)-5-phenylpyrazol-1-yl]-1-(2-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl)ethanone;2-[3-(4-fluoro-3-methylphenyl)-5-phenylpyrazol-1-yl]-1-(4-phenyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)ethanone;2-[3-(4-fluoro-3-methylphenyl)-5-phenylpyrazol-1-yl]-1-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethanone.

What is the SMILES notation for 2-[3-(4-fluoro-3-methylphenyl)-5-phenylpyrazol-1-yl]-1-(2-methoxy-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl)ethanone;2-[3-(4-fluoro-3-methylphenyl)-5-phenylpyrazol-1-yl]-1-(2-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl)ethanone;2-[3-(4-fluoro-3-methylphenyl)-5-phenylpyrazol-1-yl]-1-(4-phenyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)ethanone;2-[3-(4-fluoro-3-methylphenyl)-5-phenylpyrazol-1-yl]-1-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethanone?

The canonical SMILES for 2-[3-(4-fluoro-3-methylphenyl)-5-phenylpyrazol-1-yl]-1-(2-methoxy-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl)ethanone;2-[3-(4-fluoro-3-methylphenyl)-5-phenylpyrazol-1-yl]-1-(2-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl)ethanone;2-[3-(4-fluoro-3-methylphenyl)-5-phenylpyrazol-1-yl]-1-(4-phenyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)ethanone;2-[3-(4-fluoro-3-methylphenyl)-5-phenylpyrazol-1-yl]-1-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethanone is COc1ccc2c(n1)CCN(C(=O)Cn1nc(-c3ccc(F)c(C)c3)cc1-c1ccccc1)CC2.Cc1cc(-c2cc(-c3ccccc3)n(CC(=O)N3CCc4ccccc4CC3)n2)ccc1F.Cc1cc(-c2cc(-c3ccccc3)n(CC(=O)N3CCc4ncnc(-c5ccccc5)c4CC3)n2)ccc1F.Cc1nc2c(s1)CN(C(=O)Cn1nc(-c3ccc(F)c(C)c3)cc1-c1ccccc1)CC2.

What is the InChIKey of 2-[3-(4-fluoro-3-methylphenyl)-5-phenylpyrazol-1-yl]-1-(2-methoxy-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl)ethanone;2-[3-(4-fluoro-3-methylphenyl)-5-phenylpyrazol-1-yl]-1-(2-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl)ethanone;2-[3-(4-fluoro-3-methylphenyl)-5-phenylpyrazol-1-yl]-1-(4-phenyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)ethanone;2-[3-(4-fluoro-3-methylphenyl)-5-phenylpyrazol-1-yl]-1-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethanone?

The InChIKey is KHLJRWGPIKVEKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H28FN5O.C28H27FN4O2.C28H26FN3O.C25H23FN4OS/c1-22-18-25(12-13-27(22)33)29-19-30(23-8-4-2-5-9-23)38(36-29)20-31(39)37-16-14-26-28(15-17-37)34-21-35-32(26)24-10-6-3-7-11-24;1-19-16-22(8-10-23(19)29)25-17-26(21-6-4-3-5-7-21)33(31-25)18-28(34)32-14-12-20-9-11-27(35-2)30-24(20)13-15-32;1-20-17-24(11-12-25(20)29)26-18-27(23-9-3-2-4-10-23)32(30-26)19-28(33)31-15-13-21-7-5-6-8-22(21)14-16-31;1-16-12-19(8-9-20(16)26)22-13-23(18-6-4-3-5-7-18)30(28-22)15-25(31)29-11-10-21-24(14-29)32-17(2)27-21/h2-13,18-19,21H,14-17,20H2,1H3;3-11,16-17H,12-15,18H2,1-2H3;2-12,17-18H,13-16,19H2,1H3;3-9,12-13H,10-11,14-15H2,1-2H3.

What are the key properties of 2-[3-(4-fluoro-3-methylphenyl)-5-phenylpyrazol-1-yl]-1-(2-methoxy-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl)ethanone;2-[3-(4-fluoro-3-methylphenyl)-5-phenylpyrazol-1-yl]-1-(2-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl)ethanone;2-[3-(4-fluoro-3-methylphenyl)-5-phenylpyrazol-1-yl]-1-(4-phenyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)ethanone;2-[3-(4-fluoro-3-methylphenyl)-5-phenylpyrazol-1-yl]-1-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethanone?

2-[3-(4-fluoro-3-methylphenyl)-5-phenylpyrazol-1-yl]-1-(2-methoxy-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl)ethanone;2-[3-(4-fluoro-3-methylphenyl)-5-phenylpyrazol-1-yl]-1-(2-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl)ethanone;2-[3-(4-fluoro-3-methylphenyl)-5-phenylpyrazol-1-yl]-1-(4-phenyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)ethanone;2-[3-(4-fluoro-3-methylphenyl)-5-phenylpyrazol-1-yl]-1-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethanone has a molecular weight of 1874.24 g/mol, XLogP of 20.75, 18 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(4-fluoro-3-methylphenyl)-5-phenylpyrazol-1-yl]-1-(2-methoxy-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl)ethanone;2-[3-(4-fluoro-3-methylphenyl)-5-phenylpyrazol-1-yl]-1-(2-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl)ethanone;2-[3-(4-fluoro-3-methylphenyl)-5-phenylpyrazol-1-yl]-1-(4-phenyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)ethanone;2-[3-(4-fluoro-3-methylphenyl)-5-phenylpyrazol-1-yl]-1-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethanone is sourced from PubChem (CID 159135619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).