1-[1-[(3aR,6aS)-5-[4-chloro-3-(1,3-thiazol-2-yl)phenoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazol-3-yl]ethanone;1-[1-[(3aR,6aS)-2-[[4-chloro-3-(1,3-thiazol-2-yl)phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]pyrazol-3-yl]ethanone;1-[1-[(3aS,6aR)-5-[(3-methylphenyl)methoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]-4-chloropyrazol-3-yl]ethanone;1-[1-[2-[[2-(azetidin-1-yl)-5-chlorophenyl]methyl]-2,8-diazaspiro[4.5]decane-8-carbonyl]pyrazol-3-yl]ethanone;1-[1-[2-[(3,5-dichlorophenyl)methyl]-2,8-diazaspiro[4.5]decane-8-carbonyl]-4-methylpyrazol-3-yl]ethanone

C111H123Cl6N21O12S2 — CID 160926630

About 1-[1-[(3aR,6aS)-5-[4-chloro-3-(1,3-thiazol-2-yl)phenoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazol-3-yl]ethanone;1-[1-[(3aR,6aS)-2-[[4-chloro-3-(1,3-thiazol-2-yl)phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]pyrazol-3-yl]ethanone;1-[1-[(3aS,6aR)-5-[(3-methylphenyl)methoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]-4-chloropyrazol-3-yl]ethanone;1-[1-[2-[[2-(azetidin-1-yl)-5-chlorophenyl]methyl]-2,8-diazaspiro[4.5]decane-8-carbonyl]pyrazol-3-yl]ethanone;1-[1-[2-[(3,5-dichlorophenyl)methyl]-2,8-diazaspiro[4.5]decane-8-carbonyl]-4-methylpyrazol-3-yl]ethanone

1-[1-[(3aR,6aS)-5-[4-chloro-3-(1,3-thiazol-2-yl)phenoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazol-3-yl]ethanone;1-[1-[(3aR,6aS)-2-[[4-chloro-3-(1,3-thiazol-2-yl)phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]pyrazol-3-yl]ethanone;1-[1-[(3aS,6aR)-5-[(3-methylphenyl)methoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]-4-chloropyrazol-3-yl]ethanone;1-[1-[2-[[2-(azetidin-1-yl)-5-chlorophenyl]methyl]-2,8-diazaspiro[4.5]decane-8-carbonyl]pyrazol-3-yl]ethanone;1-[1-[2-[(3,5-dichlorophenyl)methyl]-2,8-diazaspiro[4.5]decane-8-carbonyl]-4-methylpyrazol-3-yl]ethanone (PubChem CID 160926630) has the molecular formula C111H123Cl6N21O12S2 and a molecular weight of 2220.19 g/mol. Its IUPAC name is 1-[1-[(3aR,6aS)-5-[4-chloro-3-(1,3-thiazol-2-yl)phenoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazol-3-yl]ethanone;1-[1-[(3aR,6aS)-2-[[4-chloro-3-(1,3-thiazol-2-yl)phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]pyrazol-3-yl]ethanone;1-[1-[(3aS,6aR)-5-[(3-methylphenyl)methoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]-4-chloropyrazol-3-yl]ethanone;1-[1-[2-[[2-(azetidin-1-yl)-5-chlorophenyl]methyl]-2,8-diazaspiro[4.5]decane-8-carbonyl]pyrazol-3-yl]ethanone;1-[1-[2-[(3,5-dichlorophenyl)methyl]-2,8-diazaspiro[4.5]decane-8-carbonyl]-4-methylpyrazol-3-yl]ethanone.

Molecular Properties

• Compound Name: 1-[1-[(3aR,6aS)-5-[4-chloro-3-(1,3-thiazol-2-yl)phenoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazol-3-yl]ethanone;1-[1-[(3aR,6aS)-2-[[4-chloro-3-(1,3-thiazol-2-yl)phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]pyrazol-3-yl]ethanone;1-[1-[(3aS,6aR)-5-[(3-methylphenyl)methoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]-4-chloropyrazol-3-yl]ethanone;1-[1-[2-[[2-(azetidin-1-yl)-5-chlorophenyl]methyl]-2,8-diazaspiro[4.5]decane-8-carbonyl]pyrazol-3-yl]ethanone;1-[1-[2-[(3,5-dichlorophenyl)methyl]-2,8-diazaspiro[4.5]decane-8-carbonyl]-4-methylpyrazol-3-yl]ethanone
• PubChem CID: 160926630
• Molecular Formula: C111H123Cl6N21O12S2
• Molecular Weight: 2220.19 g/mol
• Exact Mass: 2215.72
• IUPAC Name: 1-[1-[(3aR,6aS)-5-[4-chloro-3-(1,3-thiazol-2-yl)phenoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazol-3-yl]ethanone;1-[1-[(3aR,6aS)-2-[[4-chloro-3-(1,3-thiazol-2-yl)phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]pyrazol-3-yl]ethanone;1-[1-[(3aS,6aR)-5-[(3-methylphenyl)methoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]-4-chloropyrazol-3-yl]ethanone;1-[1-[2-[[2-(azetidin-1-yl)-5-chlorophenyl]methyl]-2,8-diazaspiro[4.5]decane-8-carbonyl]pyrazol-3-yl]ethanone;1-[1-[2-[(3,5-dichlorophenyl)methyl]-2,8-diazaspiro[4.5]decane-8-carbonyl]-4-methylpyrazol-3-yl]ethanone
• SMILES: CC(=O)c1ccn(C(=O)N2CCC3(CCN(Cc4cc(Cl)ccc4N4CCC4)C3)CC2)n1.CC(=O)c1ccn(C(=O)N2C[C@H]3CC(Oc4ccc(Cl)c(-c5nccs5)c4)C[C@H]3C2)n1.CC(=O)c1ccn(C(=O)N2C[C@H]3CN(Cc4ccc(Cl)c(-c5nccs5)c4)C[C@H]3C2)n1.CC(=O)c1nn(C(=O)N2CCC3(CCN(Cc4cc(Cl)cc(Cl)c4)C3)CC2)cc1C.CC(=O)c1nn(C(=O)N2C[C@H]3CC(OCc4cccc(C)c4)C[C@H]3C2)cc1Cl
• InChI: InChI=1S/C24H30ClN5O2.C22H26Cl2N4O2.C22H22ClN5O2S.C22H21ClN4O3S.C21H24ClN3O3/c1-18(31)21-5-11-30(26-21)23(32)29-13-7-24(8-14-29)6-12-27(17-24)16-19-15-20(25)3-4-22(19)28-9-2-10-28;1-15-12-28(25-20(15)16(2)29)21(30)27-7-4-22(5-8-27)3-6-26(14-22)13-17-9-18(23)11-19(24)10-17;1-14(29)20-4-6-28(25-20)22(30)27-12-16-10-26(11-17(16)13-27)9-15-2-3-19(23)18(8-15)21-24-5-7-31-21;1-13(28)20-4-6-27(25-20)22(29)26-11-14-8-17(9-15(14)12-26)30-16-2-3-19(23)18(10-16)21-24-5-7-31-21;1-13-4-3-5-15(6-13)12-28-18-7-16-9-24(10-17(16)8-18)21(27)25-11-19(22)20(23-25)14(2)26/h3-5,11,15H,2,6-10,12-14,16-17H2,1H3;9-12H,3-8,13-14H2,1-2H3;2-8,16-17H,9-13H2,1H3;2-7,10,14-15,17H,8-9,11-12H2,1H3;3-6,11,16-18H,7-10,12H2,1-2H3/t;;16-,17+;14-,15+,17?;16-,17+,18?
• InChIKey: SSSNZWQSHNONSX-MVKXACAOSA-N
• XLogP: 21.02
• TPSA: 333.20 Ų
• H-Bond Acceptors: 30
• Rotatable Bonds: 19
• Heavy Atoms: 152
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2220.19
LogP ≤ 5	21.02
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	30

Frequently Asked Questions

What is the IUPAC name of 1-[1-[(3aR,6aS)-5-[4-chloro-3-(1,3-thiazol-2-yl)phenoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazol-3-yl]ethanone;1-[1-[(3aR,6aS)-2-[[4-chloro-3-(1,3-thiazol-2-yl)phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]pyrazol-3-yl]ethanone;1-[1-[(3aS,6aR)-5-[(3-methylphenyl)methoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]-4-chloropyrazol-3-yl]ethanone;1-[1-[2-[[2-(azetidin-1-yl)-5-chlorophenyl]methyl]-2,8-diazaspiro[4.5]decane-8-carbonyl]pyrazol-3-yl]ethanone;1-[1-[2-[(3,5-dichlorophenyl)methyl]-2,8-diazaspiro[4.5]decane-8-carbonyl]-4-methylpyrazol-3-yl]ethanone?

The IUPAC name of 1-[1-[(3aR,6aS)-5-[4-chloro-3-(1,3-thiazol-2-yl)phenoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazol-3-yl]ethanone;1-[1-[(3aR,6aS)-2-[[4-chloro-3-(1,3-thiazol-2-yl)phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]pyrazol-3-yl]ethanone;1-[1-[(3aS,6aR)-5-[(3-methylphenyl)methoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]-4-chloropyrazol-3-yl]ethanone;1-[1-[2-[[2-(azetidin-1-yl)-5-chlorophenyl]methyl]-2,8-diazaspiro[4.5]decane-8-carbonyl]pyrazol-3-yl]ethanone;1-[1-[2-[(3,5-dichlorophenyl)methyl]-2,8-diazaspiro[4.5]decane-8-carbonyl]-4-methylpyrazol-3-yl]ethanone (CID 160926630) is 1-[1-[(3aR,6aS)-5-[4-chloro-3-(1,3-thiazol-2-yl)phenoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazol-3-yl]ethanone;1-[1-[(3aR,6aS)-2-[[4-chloro-3-(1,3-thiazol-2-yl)phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]pyrazol-3-yl]ethanone;1-[1-[(3aS,6aR)-5-[(3-methylphenyl)methoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]-4-chloropyrazol-3-yl]ethanone;1-[1-[2-[[2-(azetidin-1-yl)-5-chlorophenyl]methyl]-2,8-diazaspiro[4.5]decane-8-carbonyl]pyrazol-3-yl]ethanone;1-[1-[2-[(3,5-dichlorophenyl)methyl]-2,8-diazaspiro[4.5]decane-8-carbonyl]-4-methylpyrazol-3-yl]ethanone.

What is the SMILES notation for 1-[1-[(3aR,6aS)-5-[4-chloro-3-(1,3-thiazol-2-yl)phenoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazol-3-yl]ethanone;1-[1-[(3aR,6aS)-2-[[4-chloro-3-(1,3-thiazol-2-yl)phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]pyrazol-3-yl]ethanone;1-[1-[(3aS,6aR)-5-[(3-methylphenyl)methoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]-4-chloropyrazol-3-yl]ethanone;1-[1-[2-[[2-(azetidin-1-yl)-5-chlorophenyl]methyl]-2,8-diazaspiro[4.5]decane-8-carbonyl]pyrazol-3-yl]ethanone;1-[1-[2-[(3,5-dichlorophenyl)methyl]-2,8-diazaspiro[4.5]decane-8-carbonyl]-4-methylpyrazol-3-yl]ethanone?

The canonical SMILES for 1-[1-[(3aR,6aS)-5-[4-chloro-3-(1,3-thiazol-2-yl)phenoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazol-3-yl]ethanone;1-[1-[(3aR,6aS)-2-[[4-chloro-3-(1,3-thiazol-2-yl)phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]pyrazol-3-yl]ethanone;1-[1-[(3aS,6aR)-5-[(3-methylphenyl)methoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]-4-chloropyrazol-3-yl]ethanone;1-[1-[2-[[2-(azetidin-1-yl)-5-chlorophenyl]methyl]-2,8-diazaspiro[4.5]decane-8-carbonyl]pyrazol-3-yl]ethanone;1-[1-[2-[(3,5-dichlorophenyl)methyl]-2,8-diazaspiro[4.5]decane-8-carbonyl]-4-methylpyrazol-3-yl]ethanone is CC(=O)c1ccn(C(=O)N2CCC3(CCN(Cc4cc(Cl)ccc4N4CCC4)C3)CC2)n1.CC(=O)c1ccn(C(=O)N2C[C@H]3CC(Oc4ccc(Cl)c(-c5nccs5)c4)C[C@H]3C2)n1.CC(=O)c1ccn(C(=O)N2C[C@H]3CN(Cc4ccc(Cl)c(-c5nccs5)c4)C[C@H]3C2)n1.CC(=O)c1nn(C(=O)N2CCC3(CCN(Cc4cc(Cl)cc(Cl)c4)C3)CC2)cc1C.CC(=O)c1nn(C(=O)N2C[C@H]3CC(OCc4cccc(C)c4)C[C@H]3C2)cc1Cl.

What is the InChIKey of 1-[1-[(3aR,6aS)-5-[4-chloro-3-(1,3-thiazol-2-yl)phenoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazol-3-yl]ethanone;1-[1-[(3aR,6aS)-2-[[4-chloro-3-(1,3-thiazol-2-yl)phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]pyrazol-3-yl]ethanone;1-[1-[(3aS,6aR)-5-[(3-methylphenyl)methoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]-4-chloropyrazol-3-yl]ethanone;1-[1-[2-[[2-(azetidin-1-yl)-5-chlorophenyl]methyl]-2,8-diazaspiro[4.5]decane-8-carbonyl]pyrazol-3-yl]ethanone;1-[1-[2-[(3,5-dichlorophenyl)methyl]-2,8-diazaspiro[4.5]decane-8-carbonyl]-4-methylpyrazol-3-yl]ethanone?

The InChIKey is SSSNZWQSHNONSX-MVKXACAOSA-N. The full InChI is InChI=1S/C24H30ClN5O2.C22H26Cl2N4O2.C22H22ClN5O2S.C22H21ClN4O3S.C21H24ClN3O3/c1-18(31)21-5-11-30(26-21)23(32)29-13-7-24(8-14-29)6-12-27(17-24)16-19-15-20(25)3-4-22(19)28-9-2-10-28;1-15-12-28(25-20(15)16(2)29)21(30)27-7-4-22(5-8-27)3-6-26(14-22)13-17-9-18(23)11-19(24)10-17;1-14(29)20-4-6-28(25-20)22(30)27-12-16-10-26(11-17(16)13-27)9-15-2-3-19(23)18(8-15)21-24-5-7-31-21;1-13(28)20-4-6-27(25-20)22(29)26-11-14-8-17(9-15(14)12-26)30-16-2-3-19(23)18(10-16)21-24-5-7-31-21;1-13-4-3-5-15(6-13)12-28-18-7-16-9-24(10-17(16)8-18)21(27)25-11-19(22)20(23-25)14(2)26/h3-5,11,15H,2,6-10,12-14,16-17H2,1H3;9-12H,3-8,13-14H2,1-2H3;2-8,16-17H,9-13H2,1H3;2-7,10,14-15,17H,8-9,11-12H2,1H3;3-6,11,16-18H,7-10,12H2,1-2H3/t;;16-,17+;14-,15+,17?;16-,17+,18?.

What are the key properties of 1-[1-[(3aR,6aS)-5-[4-chloro-3-(1,3-thiazol-2-yl)phenoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazol-3-yl]ethanone;1-[1-[(3aR,6aS)-2-[[4-chloro-3-(1,3-thiazol-2-yl)phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]pyrazol-3-yl]ethanone;1-[1-[(3aS,6aR)-5-[(3-methylphenyl)methoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]-4-chloropyrazol-3-yl]ethanone;1-[1-[2-[[2-(azetidin-1-yl)-5-chlorophenyl]methyl]-2,8-diazaspiro[4.5]decane-8-carbonyl]pyrazol-3-yl]ethanone;1-[1-[2-[(3,5-dichlorophenyl)methyl]-2,8-diazaspiro[4.5]decane-8-carbonyl]-4-methylpyrazol-3-yl]ethanone?

1-[1-[(3aR,6aS)-5-[4-chloro-3-(1,3-thiazol-2-yl)phenoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazol-3-yl]ethanone;1-[1-[(3aR,6aS)-2-[[4-chloro-3-(1,3-thiazol-2-yl)phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]pyrazol-3-yl]ethanone;1-[1-[(3aS,6aR)-5-[(3-methylphenyl)methoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]-4-chloropyrazol-3-yl]ethanone;1-[1-[2-[[2-(azetidin-1-yl)-5-chlorophenyl]methyl]-2,8-diazaspiro[4.5]decane-8-carbonyl]pyrazol-3-yl]ethanone;1-[1-[2-[(3,5-dichlorophenyl)methyl]-2,8-diazaspiro[4.5]decane-8-carbonyl]-4-methylpyrazol-3-yl]ethanone has a molecular weight of 2220.19 g/mol, XLogP of 21.02, 19 rotatable bonds, 0 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-[(3aR,6aS)-5-[4-chloro-3-(1,3-thiazol-2-yl)phenoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazol-3-yl]ethanone;1-[1-[(3aR,6aS)-2-[[4-chloro-3-(1,3-thiazol-2-yl)phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]pyrazol-3-yl]ethanone;1-[1-[(3aS,6aR)-5-[(3-methylphenyl)methoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]-4-chloropyrazol-3-yl]ethanone;1-[1-[2-[[2-(azetidin-1-yl)-5-chlorophenyl]methyl]-2,8-diazaspiro[4.5]decane-8-carbonyl]pyrazol-3-yl]ethanone;1-[1-[2-[(3,5-dichlorophenyl)methyl]-2,8-diazaspiro[4.5]decane-8-carbonyl]-4-methylpyrazol-3-yl]ethanone is sourced from PubChem (CID 160926630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).