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

C99H104F3N17O5S2 — CID 158328740

About 2-[5-ethyl-3-(4-fluoro-3-methylphenyl)pyrazol-1-yl]-1-(7-methoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethanone;2-[5-ethyl-3-(4-fluoro-3-methylphenyl)pyrazol-1-yl]-1-(2-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl)ethanone;2-[5-ethyl-3-(4-fluoro-3-methylphenyl)pyrazol-1-yl]-1-(3-phenyl-5,6,8,9-tetrahydropyridazino[3,4-d]azepin-7-yl)ethanone;2-[5-(2-methyl-4-pyridinyl)-3-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-(4-fluoro-3-methylphenyl)pyrazol-1-yl]-1-(7-methoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethanone;2-[5-ethyl-3-(4-fluoro-3-methylphenyl)pyrazol-1-yl]-1-(2-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl)ethanone;2-[5-ethyl-3-(4-fluoro-3-methylphenyl)pyrazol-1-yl]-1-(3-phenyl-5,6,8,9-tetrahydropyridazino[3,4-d]azepin-7-yl)ethanone;2-[5-(2-methyl-4-pyridinyl)-3-phenylpyrazol-1-yl]-1-(2-methyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)ethanone (PubChem CID 158328740) has the molecular formula C99H104F3N17O5S2 and a molecular weight of 1733.16 g/mol. Its IUPAC name is 2-[5-ethyl-3-(4-fluoro-3-methylphenyl)pyrazol-1-yl]-1-(7-methoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethanone;2-[5-ethyl-3-(4-fluoro-3-methylphenyl)pyrazol-1-yl]-1-(2-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl)ethanone;2-[5-ethyl-3-(4-fluoro-3-methylphenyl)pyrazol-1-yl]-1-(3-phenyl-5,6,8,9-tetrahydropyridazino[3,4-d]azepin-7-yl)ethanone;2-[5-(2-methyl-4-pyridinyl)-3-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-(4-fluoro-3-methylphenyl)pyrazol-1-yl]-1-(7-methoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethanone;2-[5-ethyl-3-(4-fluoro-3-methylphenyl)pyrazol-1-yl]-1-(2-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl)ethanone;2-[5-ethyl-3-(4-fluoro-3-methylphenyl)pyrazol-1-yl]-1-(3-phenyl-5,6,8,9-tetrahydropyridazino[3,4-d]azepin-7-yl)ethanone;2-[5-(2-methyl-4-pyridinyl)-3-phenylpyrazol-1-yl]-1-(2-methyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)ethanone
• PubChem CID: 158328740
• Molecular Formula: C99H104F3N17O5S2
• Molecular Weight: 1733.16 g/mol
• Exact Mass: 1731.78
• IUPAC Name: 2-[5-ethyl-3-(4-fluoro-3-methylphenyl)pyrazol-1-yl]-1-(7-methoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethanone;2-[5-ethyl-3-(4-fluoro-3-methylphenyl)pyrazol-1-yl]-1-(2-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl)ethanone;2-[5-ethyl-3-(4-fluoro-3-methylphenyl)pyrazol-1-yl]-1-(3-phenyl-5,6,8,9-tetrahydropyridazino[3,4-d]azepin-7-yl)ethanone;2-[5-(2-methyl-4-pyridinyl)-3-phenylpyrazol-1-yl]-1-(2-methyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)ethanone
• SMILES: CCc1cc(-c2ccc(F)c(C)c2)nn1CC(=O)N1CCc2cc(-c3ccccc3)nnc2CC1.CCc1cc(-c2ccc(F)c(C)c2)nn1CC(=O)N1CCc2ccc(OC)cc2CC1.CCc1cc(-c2ccc(F)c(C)c2)nn1CC(=O)N1CCc2nc(C)sc2C1.Cc1cc(-c2cc(-c3ccccc3)nn2CC(=O)N2CCc3nc(C)sc3CC2)ccn1
• InChI: InChI=1S/C28H28FN5O.C25H28FN3O2.C25H25N5OS.C21H23FN4OS/c1-3-23-17-27(21-9-10-24(29)19(2)15-21)32-34(23)18-28(35)33-13-11-22-16-26(20-7-5-4-6-8-20)31-30-25(22)12-14-33;1-4-21-15-24(20-6-8-23(26)17(2)13-20)27-29(21)16-25(30)28-11-9-18-5-7-22(31-3)14-19(18)10-12-28;1-17-14-20(8-11-26-17)23-15-22(19-6-4-3-5-7-19)28-30(23)16-25(31)29-12-9-21-24(10-13-29)32-18(2)27-21;1-4-16-10-19(15-5-6-17(22)13(2)9-15)24-26(16)12-21(27)25-8-7-18-20(11-25)28-14(3)23-18/h4-10,15-17H,3,11-14,18H2,1-2H3;5-8,13-15H,4,9-12,16H2,1-3H3;3-8,11,14-15H,9-10,12-13,16H2,1-2H3;5-6,9-10H,4,7-8,11-12H2,1-3H3
• InChIKey: GPSWJZGKXLTKOF-UHFFFAOYSA-N
• XLogP: 17.06
• TPSA: 226.20 Ų
• H-Bond Acceptors: 20
• Rotatable Bonds: 18
• Heavy Atoms: 126
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1733.16
LogP ≤ 5	17.06
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	20

Frequently Asked Questions

What is the IUPAC name of 2-[5-ethyl-3-(4-fluoro-3-methylphenyl)pyrazol-1-yl]-1-(7-methoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethanone;2-[5-ethyl-3-(4-fluoro-3-methylphenyl)pyrazol-1-yl]-1-(2-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl)ethanone;2-[5-ethyl-3-(4-fluoro-3-methylphenyl)pyrazol-1-yl]-1-(3-phenyl-5,6,8,9-tetrahydropyridazino[3,4-d]azepin-7-yl)ethanone;2-[5-(2-methyl-4-pyridinyl)-3-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-(4-fluoro-3-methylphenyl)pyrazol-1-yl]-1-(7-methoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethanone;2-[5-ethyl-3-(4-fluoro-3-methylphenyl)pyrazol-1-yl]-1-(2-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl)ethanone;2-[5-ethyl-3-(4-fluoro-3-methylphenyl)pyrazol-1-yl]-1-(3-phenyl-5,6,8,9-tetrahydropyridazino[3,4-d]azepin-7-yl)ethanone;2-[5-(2-methyl-4-pyridinyl)-3-phenylpyrazol-1-yl]-1-(2-methyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)ethanone (CID 158328740) is 2-[5-ethyl-3-(4-fluoro-3-methylphenyl)pyrazol-1-yl]-1-(7-methoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethanone;2-[5-ethyl-3-(4-fluoro-3-methylphenyl)pyrazol-1-yl]-1-(2-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl)ethanone;2-[5-ethyl-3-(4-fluoro-3-methylphenyl)pyrazol-1-yl]-1-(3-phenyl-5,6,8,9-tetrahydropyridazino[3,4-d]azepin-7-yl)ethanone;2-[5-(2-methyl-4-pyridinyl)-3-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-(4-fluoro-3-methylphenyl)pyrazol-1-yl]-1-(7-methoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethanone;2-[5-ethyl-3-(4-fluoro-3-methylphenyl)pyrazol-1-yl]-1-(2-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl)ethanone;2-[5-ethyl-3-(4-fluoro-3-methylphenyl)pyrazol-1-yl]-1-(3-phenyl-5,6,8,9-tetrahydropyridazino[3,4-d]azepin-7-yl)ethanone;2-[5-(2-methyl-4-pyridinyl)-3-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-(4-fluoro-3-methylphenyl)pyrazol-1-yl]-1-(7-methoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethanone;2-[5-ethyl-3-(4-fluoro-3-methylphenyl)pyrazol-1-yl]-1-(2-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl)ethanone;2-[5-ethyl-3-(4-fluoro-3-methylphenyl)pyrazol-1-yl]-1-(3-phenyl-5,6,8,9-tetrahydropyridazino[3,4-d]azepin-7-yl)ethanone;2-[5-(2-methyl-4-pyridinyl)-3-phenylpyrazol-1-yl]-1-(2-methyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)ethanone is CCc1cc(-c2ccc(F)c(C)c2)nn1CC(=O)N1CCc2cc(-c3ccccc3)nnc2CC1.CCc1cc(-c2ccc(F)c(C)c2)nn1CC(=O)N1CCc2ccc(OC)cc2CC1.CCc1cc(-c2ccc(F)c(C)c2)nn1CC(=O)N1CCc2nc(C)sc2C1.Cc1cc(-c2cc(-c3ccccc3)nn2CC(=O)N2CCc3nc(C)sc3CC2)ccn1.

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

The InChIKey is GPSWJZGKXLTKOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28FN5O.C25H28FN3O2.C25H25N5OS.C21H23FN4OS/c1-3-23-17-27(21-9-10-24(29)19(2)15-21)32-34(23)18-28(35)33-13-11-22-16-26(20-7-5-4-6-8-20)31-30-25(22)12-14-33;1-4-21-15-24(20-6-8-23(26)17(2)13-20)27-29(21)16-25(30)28-11-9-18-5-7-22(31-3)14-19(18)10-12-28;1-17-14-20(8-11-26-17)23-15-22(19-6-4-3-5-7-19)28-30(23)16-25(31)29-12-9-21-24(10-13-29)32-18(2)27-21;1-4-16-10-19(15-5-6-17(22)13(2)9-15)24-26(16)12-21(27)25-8-7-18-20(11-25)28-14(3)23-18/h4-10,15-17H,3,11-14,18H2,1-2H3;5-8,13-15H,4,9-12,16H2,1-3H3;3-8,11,14-15H,9-10,12-13,16H2,1-2H3;5-6,9-10H,4,7-8,11-12H2,1-3H3.

What are the key properties of 2-[5-ethyl-3-(4-fluoro-3-methylphenyl)pyrazol-1-yl]-1-(7-methoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethanone;2-[5-ethyl-3-(4-fluoro-3-methylphenyl)pyrazol-1-yl]-1-(2-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl)ethanone;2-[5-ethyl-3-(4-fluoro-3-methylphenyl)pyrazol-1-yl]-1-(3-phenyl-5,6,8,9-tetrahydropyridazino[3,4-d]azepin-7-yl)ethanone;2-[5-(2-methyl-4-pyridinyl)-3-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-(4-fluoro-3-methylphenyl)pyrazol-1-yl]-1-(7-methoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethanone;2-[5-ethyl-3-(4-fluoro-3-methylphenyl)pyrazol-1-yl]-1-(2-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl)ethanone;2-[5-ethyl-3-(4-fluoro-3-methylphenyl)pyrazol-1-yl]-1-(3-phenyl-5,6,8,9-tetrahydropyridazino[3,4-d]azepin-7-yl)ethanone;2-[5-(2-methyl-4-pyridinyl)-3-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 1733.16 g/mol, XLogP of 17.06, 18 rotatable bonds, 0 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-ethyl-3-(4-fluoro-3-methylphenyl)pyrazol-1-yl]-1-(7-methoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethanone;2-[5-ethyl-3-(4-fluoro-3-methylphenyl)pyrazol-1-yl]-1-(2-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl)ethanone;2-[5-ethyl-3-(4-fluoro-3-methylphenyl)pyrazol-1-yl]-1-(3-phenyl-5,6,8,9-tetrahydropyridazino[3,4-d]azepin-7-yl)ethanone;2-[5-(2-methyl-4-pyridinyl)-3-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 158328740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).