2-[5-ethyl-3-(4-fluoro-3-methylphenyl)pyrazol-1-yl]-1-[4-(5-ethyl-1,3,4-oxadiazol-2-yl)piperazin-1-yl]ethanone;2-[5-ethyl-3-(4-fluoro-3-methylphenyl)pyrazol-1-yl]-1-(2-methoxy-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-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]ethanone;2-[3-(4-fluoro-3-methylphenyl)-5-phenylpyrazol-1-yl]-1-(2-methoxy-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)ethanone

C91H99F7N20O7S3 — CID 158115952

About 2-[5-ethyl-3-(4-fluoro-3-methylphenyl)pyrazol-1-yl]-1-[4-(5-ethyl-1,3,4-oxadiazol-2-yl)piperazin-1-yl]ethanone;2-[5-ethyl-3-(4-fluoro-3-methylphenyl)pyrazol-1-yl]-1-(2-methoxy-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-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]ethanone;2-[3-(4-fluoro-3-methylphenyl)-5-phenylpyrazol-1-yl]-1-(2-methoxy-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)piperazin-1-yl]ethanone;2-[5-ethyl-3-(4-fluoro-3-methylphenyl)pyrazol-1-yl]-1-(2-methoxy-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-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]ethanone;2-[3-(4-fluoro-3-methylphenyl)-5-phenylpyrazol-1-yl]-1-(2-methoxy-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)ethanone (PubChem CID 158115952) has the molecular formula C91H99F7N20O7S3 and a molecular weight of 1814.11 g/mol. Its IUPAC name is 2-[5-ethyl-3-(4-fluoro-3-methylphenyl)pyrazol-1-yl]-1-[4-(5-ethyl-1,3,4-oxadiazol-2-yl)piperazin-1-yl]ethanone;2-[5-ethyl-3-(4-fluoro-3-methylphenyl)pyrazol-1-yl]-1-(2-methoxy-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-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]ethanone;2-[3-(4-fluoro-3-methylphenyl)-5-phenylpyrazol-1-yl]-1-(2-methoxy-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-[4-(5-ethyl-1,3,4-oxadiazol-2-yl)piperazin-1-yl]ethanone;2-[5-ethyl-3-(4-fluoro-3-methylphenyl)pyrazol-1-yl]-1-(2-methoxy-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-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]ethanone;2-[3-(4-fluoro-3-methylphenyl)-5-phenylpyrazol-1-yl]-1-(2-methoxy-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)ethanone
• PubChem CID: 158115952
• Molecular Formula: C91H99F7N20O7S3
• Molecular Weight: 1814.11 g/mol
• Exact Mass: 1812.71
• IUPAC Name: 2-[5-ethyl-3-(4-fluoro-3-methylphenyl)pyrazol-1-yl]-1-[4-(5-ethyl-1,3,4-oxadiazol-2-yl)piperazin-1-yl]ethanone;2-[5-ethyl-3-(4-fluoro-3-methylphenyl)pyrazol-1-yl]-1-(2-methoxy-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-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]ethanone;2-[3-(4-fluoro-3-methylphenyl)-5-phenylpyrazol-1-yl]-1-(2-methoxy-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)ethanone
• SMILES: CCc1cc(-c2ccc(F)c(C)c2)nn1CC(=O)N1CCN(c2nnc(C(F)(F)F)s2)CC1.CCc1cc(-c2ccc(F)c(C)c2)nn1CC(=O)N1CCc2nc(OC)sc2CC1.CCc1nnc(N2CCN(C(=O)Cn3nc(-c4ccc(F)c(C)c4)cc3CC)CC2)o1.COc1nc2c(s1)CCN(C(=O)Cn1nc(-c3ccc(F)c(C)c3)cc1-c1ccccc1)CC2
• InChI: InChI=1S/C26H25FN4O2S.C22H27FN6O2.C22H25FN4O2S.C21H22F4N6OS/c1-17-14-19(8-9-20(17)27)22-15-23(18-6-4-3-5-7-18)31(29-22)16-25(32)30-12-10-21-24(11-13-30)34-26(28-21)33-2;1-4-17-13-19(16-6-7-18(23)15(3)12-16)26-29(17)14-21(30)27-8-10-28(11-9-27)22-25-24-20(5-2)31-22;1-4-16-12-19(15-5-6-17(23)14(2)11-15)25-27(16)13-21(28)26-9-7-18-20(8-10-26)30-22(24-18)29-3;1-3-15-11-17(14-4-5-16(22)13(2)10-14)28-31(15)12-18(32)29-6-8-30(9-7-29)20-27-26-19(33-20)21(23,24)25/h3-9,14-15H,10-13,16H2,1-2H3;6-7,12-13H,4-5,8-11,14H2,1-3H3;5-6,11-12H,4,7-10,13H2,1-3H3;4-5,10-11H,3,6-9,12H2,1-2H3
• InChIKey: FQZRORNKABYRQN-UHFFFAOYSA-N
• XLogP: 15.04
• TPSA: 267.94 Ų
• H-Bond Acceptors: 26
• Rotatable Bonds: 21
• Heavy Atoms: 128
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1814.11
LogP ≤ 5	15.04
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	26

Frequently Asked Questions

What is the IUPAC name of 2-[5-ethyl-3-(4-fluoro-3-methylphenyl)pyrazol-1-yl]-1-[4-(5-ethyl-1,3,4-oxadiazol-2-yl)piperazin-1-yl]ethanone;2-[5-ethyl-3-(4-fluoro-3-methylphenyl)pyrazol-1-yl]-1-(2-methoxy-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-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]ethanone;2-[3-(4-fluoro-3-methylphenyl)-5-phenylpyrazol-1-yl]-1-(2-methoxy-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-[4-(5-ethyl-1,3,4-oxadiazol-2-yl)piperazin-1-yl]ethanone;2-[5-ethyl-3-(4-fluoro-3-methylphenyl)pyrazol-1-yl]-1-(2-methoxy-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-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]ethanone;2-[3-(4-fluoro-3-methylphenyl)-5-phenylpyrazol-1-yl]-1-(2-methoxy-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)ethanone (CID 158115952) is 2-[5-ethyl-3-(4-fluoro-3-methylphenyl)pyrazol-1-yl]-1-[4-(5-ethyl-1,3,4-oxadiazol-2-yl)piperazin-1-yl]ethanone;2-[5-ethyl-3-(4-fluoro-3-methylphenyl)pyrazol-1-yl]-1-(2-methoxy-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-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]ethanone;2-[3-(4-fluoro-3-methylphenyl)-5-phenylpyrazol-1-yl]-1-(2-methoxy-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-[4-(5-ethyl-1,3,4-oxadiazol-2-yl)piperazin-1-yl]ethanone;2-[5-ethyl-3-(4-fluoro-3-methylphenyl)pyrazol-1-yl]-1-(2-methoxy-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-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]ethanone;2-[3-(4-fluoro-3-methylphenyl)-5-phenylpyrazol-1-yl]-1-(2-methoxy-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-[4-(5-ethyl-1,3,4-oxadiazol-2-yl)piperazin-1-yl]ethanone;2-[5-ethyl-3-(4-fluoro-3-methylphenyl)pyrazol-1-yl]-1-(2-methoxy-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-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]ethanone;2-[3-(4-fluoro-3-methylphenyl)-5-phenylpyrazol-1-yl]-1-(2-methoxy-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)ethanone is CCc1cc(-c2ccc(F)c(C)c2)nn1CC(=O)N1CCN(c2nnc(C(F)(F)F)s2)CC1.CCc1cc(-c2ccc(F)c(C)c2)nn1CC(=O)N1CCc2nc(OC)sc2CC1.CCc1nnc(N2CCN(C(=O)Cn3nc(-c4ccc(F)c(C)c4)cc3CC)CC2)o1.COc1nc2c(s1)CCN(C(=O)Cn1nc(-c3ccc(F)c(C)c3)cc1-c1ccccc1)CC2.

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

The InChIKey is FQZRORNKABYRQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25FN4O2S.C22H27FN6O2.C22H25FN4O2S.C21H22F4N6OS/c1-17-14-19(8-9-20(17)27)22-15-23(18-6-4-3-5-7-18)31(29-22)16-25(32)30-12-10-21-24(11-13-30)34-26(28-21)33-2;1-4-17-13-19(16-6-7-18(23)15(3)12-16)26-29(17)14-21(30)27-8-10-28(11-9-27)22-25-24-20(5-2)31-22;1-4-16-12-19(15-5-6-17(23)14(2)11-15)25-27(16)13-21(28)26-9-7-18-20(8-10-26)30-22(24-18)29-3;1-3-15-11-17(14-4-5-16(22)13(2)10-14)28-31(15)12-18(32)29-6-8-30(9-7-29)20-27-26-19(33-20)21(23,24)25/h3-9,14-15H,10-13,16H2,1-2H3;6-7,12-13H,4-5,8-11,14H2,1-3H3;5-6,11-12H,4,7-10,13H2,1-3H3;4-5,10-11H,3,6-9,12H2,1-2H3.

What are the key properties of 2-[5-ethyl-3-(4-fluoro-3-methylphenyl)pyrazol-1-yl]-1-[4-(5-ethyl-1,3,4-oxadiazol-2-yl)piperazin-1-yl]ethanone;2-[5-ethyl-3-(4-fluoro-3-methylphenyl)pyrazol-1-yl]-1-(2-methoxy-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-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]ethanone;2-[3-(4-fluoro-3-methylphenyl)-5-phenylpyrazol-1-yl]-1-(2-methoxy-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)piperazin-1-yl]ethanone;2-[5-ethyl-3-(4-fluoro-3-methylphenyl)pyrazol-1-yl]-1-(2-methoxy-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-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]ethanone;2-[3-(4-fluoro-3-methylphenyl)-5-phenylpyrazol-1-yl]-1-(2-methoxy-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)ethanone has a molecular weight of 1814.11 g/mol, XLogP of 15.04, 21 rotatable bonds, 0 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-ethyl-3-(4-fluoro-3-methylphenyl)pyrazol-1-yl]-1-[4-(5-ethyl-1,3,4-oxadiazol-2-yl)piperazin-1-yl]ethanone;2-[5-ethyl-3-(4-fluoro-3-methylphenyl)pyrazol-1-yl]-1-(2-methoxy-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-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]ethanone;2-[3-(4-fluoro-3-methylphenyl)-5-phenylpyrazol-1-yl]-1-(2-methoxy-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)ethanone is sourced from PubChem (CID 158115952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).