2-[3-[4-(difluoromethoxy)phenyl]-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-(4-fluoro-3-methylphenyl)pyrazol-1-yl]-1-[4-(5-ethyl-1,3,4-oxadiazol-2-yl)piperidin-1-yl]ethanone;2-[5-ethyl-3-(4-fluoro-3-methylphenyl)pyrazol-1-yl]-1-[4-(5-methyl-1,3,4-oxadiazol-2-yl)piperazin-1-yl]ethanone

C70H77F4N15O6S — CID 157211664

About 2-[3-[4-(difluoromethoxy)phenyl]-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-(4-fluoro-3-methylphenyl)pyrazol-1-yl]-1-[4-(5-ethyl-1,3,4-oxadiazol-2-yl)piperidin-1-yl]ethanone;2-[5-ethyl-3-(4-fluoro-3-methylphenyl)pyrazol-1-yl]-1-[4-(5-methyl-1,3,4-oxadiazol-2-yl)piperazin-1-yl]ethanone

2-[3-[4-(difluoromethoxy)phenyl]-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-(4-fluoro-3-methylphenyl)pyrazol-1-yl]-1-[4-(5-ethyl-1,3,4-oxadiazol-2-yl)piperidin-1-yl]ethanone;2-[5-ethyl-3-(4-fluoro-3-methylphenyl)pyrazol-1-yl]-1-[4-(5-methyl-1,3,4-oxadiazol-2-yl)piperazin-1-yl]ethanone (PubChem CID 157211664) has the molecular formula C70H77F4N15O6S and a molecular weight of 1332.54 g/mol. Its IUPAC name is 2-[3-[4-(difluoromethoxy)phenyl]-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-(4-fluoro-3-methylphenyl)pyrazol-1-yl]-1-[4-(5-ethyl-1,3,4-oxadiazol-2-yl)piperidin-1-yl]ethanone;2-[5-ethyl-3-(4-fluoro-3-methylphenyl)pyrazol-1-yl]-1-[4-(5-methyl-1,3,4-oxadiazol-2-yl)piperazin-1-yl]ethanone.

Molecular Properties

• Compound Name: 2-[3-[4-(difluoromethoxy)phenyl]-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-(4-fluoro-3-methylphenyl)pyrazol-1-yl]-1-[4-(5-ethyl-1,3,4-oxadiazol-2-yl)piperidin-1-yl]ethanone;2-[5-ethyl-3-(4-fluoro-3-methylphenyl)pyrazol-1-yl]-1-[4-(5-methyl-1,3,4-oxadiazol-2-yl)piperazin-1-yl]ethanone
• PubChem CID: 157211664
• Molecular Formula: C70H77F4N15O6S
• Molecular Weight: 1332.54 g/mol
• Exact Mass: 1331.58
• IUPAC Name: 2-[3-[4-(difluoromethoxy)phenyl]-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-(4-fluoro-3-methylphenyl)pyrazol-1-yl]-1-[4-(5-ethyl-1,3,4-oxadiazol-2-yl)piperidin-1-yl]ethanone;2-[5-ethyl-3-(4-fluoro-3-methylphenyl)pyrazol-1-yl]-1-[4-(5-methyl-1,3,4-oxadiazol-2-yl)piperazin-1-yl]ethanone
• SMILES: CCc1cc(-c2ccc(F)c(C)c2)nn1CC(=O)N1CCN(c2nnc(C)o2)CC1.CCc1nnc(C2CCN(C(=O)Cn3nc(-c4ccc(F)c(C)c4)cc3CC)CC2)o1.Cc1nc2c(s1)CCN(C(=O)Cn1nc(-c3ccc(OC(F)F)cc3)cc1-c1ccccc1)CC2
• InChI: InChI=1S/C26H24F2N4O2S.C23H28FN5O2.C21H25FN6O2/c1-17-29-21-11-13-31(14-12-24(21)35-17)25(33)16-32-23(19-5-3-2-4-6-19)15-22(30-32)18-7-9-20(10-8-18)34-26(27)28;1-4-18-13-20(17-6-7-19(24)15(3)12-17)27-29(18)14-22(30)28-10-8-16(9-11-28)23-26-25-21(5-2)31-23;1-4-17-12-19(16-5-6-18(22)14(2)11-16)25-28(17)13-20(29)26-7-9-27(10-8-26)21-24-23-15(3)30-21/h2-10,15,26H,11-14,16H2,1H3;6-7,12-13,16H,4-5,8-11,14H2,1-3H3;5-6,11-12H,4,7-10,13H2,1-3H3
• InChIKey: ARYMNIIIVQDRGI-UHFFFAOYSA-N
• XLogP: 11.72
• TPSA: 217.59 Ų
• H-Bond Acceptors: 19
• Rotatable Bonds: 17
• Heavy Atoms: 96
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1332.54
LogP ≤ 5	11.72
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	19

Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-(difluoromethoxy)phenyl]-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-(4-fluoro-3-methylphenyl)pyrazol-1-yl]-1-[4-(5-ethyl-1,3,4-oxadiazol-2-yl)piperidin-1-yl]ethanone;2-[5-ethyl-3-(4-fluoro-3-methylphenyl)pyrazol-1-yl]-1-[4-(5-methyl-1,3,4-oxadiazol-2-yl)piperazin-1-yl]ethanone?

The IUPAC name of 2-[3-[4-(difluoromethoxy)phenyl]-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-(4-fluoro-3-methylphenyl)pyrazol-1-yl]-1-[4-(5-ethyl-1,3,4-oxadiazol-2-yl)piperidin-1-yl]ethanone;2-[5-ethyl-3-(4-fluoro-3-methylphenyl)pyrazol-1-yl]-1-[4-(5-methyl-1,3,4-oxadiazol-2-yl)piperazin-1-yl]ethanone (CID 157211664) is 2-[3-[4-(difluoromethoxy)phenyl]-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-(4-fluoro-3-methylphenyl)pyrazol-1-yl]-1-[4-(5-ethyl-1,3,4-oxadiazol-2-yl)piperidin-1-yl]ethanone;2-[5-ethyl-3-(4-fluoro-3-methylphenyl)pyrazol-1-yl]-1-[4-(5-methyl-1,3,4-oxadiazol-2-yl)piperazin-1-yl]ethanone.

What is the SMILES notation for 2-[3-[4-(difluoromethoxy)phenyl]-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-(4-fluoro-3-methylphenyl)pyrazol-1-yl]-1-[4-(5-ethyl-1,3,4-oxadiazol-2-yl)piperidin-1-yl]ethanone;2-[5-ethyl-3-(4-fluoro-3-methylphenyl)pyrazol-1-yl]-1-[4-(5-methyl-1,3,4-oxadiazol-2-yl)piperazin-1-yl]ethanone?

The canonical SMILES for 2-[3-[4-(difluoromethoxy)phenyl]-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-(4-fluoro-3-methylphenyl)pyrazol-1-yl]-1-[4-(5-ethyl-1,3,4-oxadiazol-2-yl)piperidin-1-yl]ethanone;2-[5-ethyl-3-(4-fluoro-3-methylphenyl)pyrazol-1-yl]-1-[4-(5-methyl-1,3,4-oxadiazol-2-yl)piperazin-1-yl]ethanone is CCc1cc(-c2ccc(F)c(C)c2)nn1CC(=O)N1CCN(c2nnc(C)o2)CC1.CCc1nnc(C2CCN(C(=O)Cn3nc(-c4ccc(F)c(C)c4)cc3CC)CC2)o1.Cc1nc2c(s1)CCN(C(=O)Cn1nc(-c3ccc(OC(F)F)cc3)cc1-c1ccccc1)CC2.

What is the InChIKey of 2-[3-[4-(difluoromethoxy)phenyl]-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-(4-fluoro-3-methylphenyl)pyrazol-1-yl]-1-[4-(5-ethyl-1,3,4-oxadiazol-2-yl)piperidin-1-yl]ethanone;2-[5-ethyl-3-(4-fluoro-3-methylphenyl)pyrazol-1-yl]-1-[4-(5-methyl-1,3,4-oxadiazol-2-yl)piperazin-1-yl]ethanone?

The InChIKey is ARYMNIIIVQDRGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24F2N4O2S.C23H28FN5O2.C21H25FN6O2/c1-17-29-21-11-13-31(14-12-24(21)35-17)25(33)16-32-23(19-5-3-2-4-6-19)15-22(30-32)18-7-9-20(10-8-18)34-26(27)28;1-4-18-13-20(17-6-7-19(24)15(3)12-17)27-29(18)14-22(30)28-10-8-16(9-11-28)23-26-25-21(5-2)31-23;1-4-17-12-19(16-5-6-18(22)14(2)11-16)25-28(17)13-20(29)26-7-9-27(10-8-26)21-24-23-15(3)30-21/h2-10,15,26H,11-14,16H2,1H3;6-7,12-13,16H,4-5,8-11,14H2,1-3H3;5-6,11-12H,4,7-10,13H2,1-3H3.

What are the key properties of 2-[3-[4-(difluoromethoxy)phenyl]-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-(4-fluoro-3-methylphenyl)pyrazol-1-yl]-1-[4-(5-ethyl-1,3,4-oxadiazol-2-yl)piperidin-1-yl]ethanone;2-[5-ethyl-3-(4-fluoro-3-methylphenyl)pyrazol-1-yl]-1-[4-(5-methyl-1,3,4-oxadiazol-2-yl)piperazin-1-yl]ethanone?

2-[3-[4-(difluoromethoxy)phenyl]-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-(4-fluoro-3-methylphenyl)pyrazol-1-yl]-1-[4-(5-ethyl-1,3,4-oxadiazol-2-yl)piperidin-1-yl]ethanone;2-[5-ethyl-3-(4-fluoro-3-methylphenyl)pyrazol-1-yl]-1-[4-(5-methyl-1,3,4-oxadiazol-2-yl)piperazin-1-yl]ethanone has a molecular weight of 1332.54 g/mol, XLogP of 11.72, 17 rotatable bonds, 0 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[4-(difluoromethoxy)phenyl]-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-(4-fluoro-3-methylphenyl)pyrazol-1-yl]-1-[4-(5-ethyl-1,3,4-oxadiazol-2-yl)piperidin-1-yl]ethanone;2-[5-ethyl-3-(4-fluoro-3-methylphenyl)pyrazol-1-yl]-1-[4-(5-methyl-1,3,4-oxadiazol-2-yl)piperazin-1-yl]ethanone is sourced from PubChem (CID 157211664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).