1-[1-[(3aR,6aS)-5-[(2,3-dimethylphenyl)methoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]-4-methylpyrazol-3-yl]ethanone;2-[[1-(3-acetylpyrazole-1-carbonyl)piperidin-4-yl]-[(3-methylphenyl)methyl]amino]acetic acid;1-[1-[(2R)-4-[[3-(4-chlorophenoxy)phenyl]methyl]-2-methylpiperazine-1-carbonyl]pyrazol-3-yl]ethanone;1-[1-[4-(4-methyl-2-pyrrolidin-1-ylphenoxy)piperidine-1-carbonyl]pyrazol-3-yl]ethanone;1-[1-[4-[3-pyrrolidin-1-yl-5-(trifluoromethyl)phenoxy]piperidine-1-carbonyl]pyrazol-3-yl]ethanone

C112H133ClF3N19O16 — CID 163483494

About 1-[1-[(3aR,6aS)-5-[(2,3-dimethylphenyl)methoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]-4-methylpyrazol-3-yl]ethanone;2-[[1-(3-acetylpyrazole-1-carbonyl)piperidin-4-yl]-[(3-methylphenyl)methyl]amino]acetic acid;1-[1-[(2R)-4-[[3-(4-chlorophenoxy)phenyl]methyl]-2-methylpiperazine-1-carbonyl]pyrazol-3-yl]ethanone;1-[1-[4-(4-methyl-2-pyrrolidin-1-ylphenoxy)piperidine-1-carbonyl]pyrazol-3-yl]ethanone;1-[1-[4-[3-pyrrolidin-1-yl-5-(trifluoromethyl)phenoxy]piperidine-1-carbonyl]pyrazol-3-yl]ethanone

1-[1-[(3aR,6aS)-5-[(2,3-dimethylphenyl)methoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]-4-methylpyrazol-3-yl]ethanone;2-[[1-(3-acetylpyrazole-1-carbonyl)piperidin-4-yl]-[(3-methylphenyl)methyl]amino]acetic acid;1-[1-[(2R)-4-[[3-(4-chlorophenoxy)phenyl]methyl]-2-methylpiperazine-1-carbonyl]pyrazol-3-yl]ethanone;1-[1-[4-(4-methyl-2-pyrrolidin-1-ylphenoxy)piperidine-1-carbonyl]pyrazol-3-yl]ethanone;1-[1-[4-[3-pyrrolidin-1-yl-5-(trifluoromethyl)phenoxy]piperidine-1-carbonyl]pyrazol-3-yl]ethanone (PubChem CID 163483494) has the molecular formula C112H133ClF3N19O16 and a molecular weight of 2093.86 g/mol. Its IUPAC name is 1-[1-[(3aR,6aS)-5-[(2,3-dimethylphenyl)methoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]-4-methylpyrazol-3-yl]ethanone;2-[[1-(3-acetylpyrazole-1-carbonyl)piperidin-4-yl]-[(3-methylphenyl)methyl]amino]acetic acid;1-[1-[(2R)-4-[[3-(4-chlorophenoxy)phenyl]methyl]-2-methylpiperazine-1-carbonyl]pyrazol-3-yl]ethanone;1-[1-[4-(4-methyl-2-pyrrolidin-1-ylphenoxy)piperidine-1-carbonyl]pyrazol-3-yl]ethanone;1-[1-[4-[3-pyrrolidin-1-yl-5-(trifluoromethyl)phenoxy]piperidine-1-carbonyl]pyrazol-3-yl]ethanone.

Molecular Properties

• Compound Name: 1-[1-[(3aR,6aS)-5-[(2,3-dimethylphenyl)methoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]-4-methylpyrazol-3-yl]ethanone;2-[[1-(3-acetylpyrazole-1-carbonyl)piperidin-4-yl]-[(3-methylphenyl)methyl]amino]acetic acid;1-[1-[(2R)-4-[[3-(4-chlorophenoxy)phenyl]methyl]-2-methylpiperazine-1-carbonyl]pyrazol-3-yl]ethanone;1-[1-[4-(4-methyl-2-pyrrolidin-1-ylphenoxy)piperidine-1-carbonyl]pyrazol-3-yl]ethanone;1-[1-[4-[3-pyrrolidin-1-yl-5-(trifluoromethyl)phenoxy]piperidine-1-carbonyl]pyrazol-3-yl]ethanone
• PubChem CID: 163483494
• Molecular Formula: C112H133ClF3N19O16
• Molecular Weight: 2093.86 g/mol
• Exact Mass: 2091.98
• IUPAC Name: 1-[1-[(3aR,6aS)-5-[(2,3-dimethylphenyl)methoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]-4-methylpyrazol-3-yl]ethanone;2-[[1-(3-acetylpyrazole-1-carbonyl)piperidin-4-yl]-[(3-methylphenyl)methyl]amino]acetic acid;1-[1-[(2R)-4-[[3-(4-chlorophenoxy)phenyl]methyl]-2-methylpiperazine-1-carbonyl]pyrazol-3-yl]ethanone;1-[1-[4-(4-methyl-2-pyrrolidin-1-ylphenoxy)piperidine-1-carbonyl]pyrazol-3-yl]ethanone;1-[1-[4-[3-pyrrolidin-1-yl-5-(trifluoromethyl)phenoxy]piperidine-1-carbonyl]pyrazol-3-yl]ethanone
• SMILES: CC(=O)c1ccn(C(=O)N2CCC(N(CC(=O)O)Cc3cccc(C)c3)CC2)n1.CC(=O)c1ccn(C(=O)N2CCC(Oc3cc(N4CCCC4)cc(C(F)(F)F)c3)CC2)n1.CC(=O)c1ccn(C(=O)N2CCC(Oc3ccc(C)cc3N3CCCC3)CC2)n1.CC(=O)c1ccn(C(=O)N2CCN(Cc3cccc(Oc4ccc(Cl)cc4)c3)C[C@H]2C)n1.CC(=O)c1nn(C(=O)N2C[C@H]3CC(OCc4cccc(C)c4C)C[C@H]3C2)cc1C
• InChI: InChI=1S/C24H25ClN4O3.C23H29N3O3.C22H25F3N4O3.C22H28N4O3.C21H26N4O4/c1-17-15-27(12-13-28(17)24(31)29-11-10-23(26-29)18(2)30)16-19-4-3-5-22(14-19)32-21-8-6-20(25)7-9-21;1-14-6-5-7-18(16(14)3)13-29-21-8-19-11-25(12-20(19)9-21)23(28)26-10-15(2)22(24-26)17(4)27;1-15(30)20-6-11-29(26-20)21(31)28-9-4-18(5-10-28)32-19-13-16(22(23,24)25)12-17(14-19)27-7-2-3-8-27;1-16-5-6-21(20(15-16)24-10-3-4-11-24)29-18-7-12-25(13-8-18)22(28)26-14-9-19(23-26)17(2)27;1-15-4-3-5-17(12-15)13-24(14-20(27)28)18-6-9-23(10-7-18)21(29)25-11-8-19(22-25)16(2)26/h3-11,14,17H,12-13,15-16H2,1-2H3;5-7,10,19-21H,8-9,11-13H2,1-4H3;6,11-14,18H,2-5,7-10H2,1H3;5-6,9,14-15,18H,3-4,7-8,10-13H2,1-2H3;3-5,8,11-12,18H,6-7,9-10,13-14H2,1-2H3,(H,27,28)/t17-;19-,20+,21?;;;/m1..../s1
• InChIKey: CGOFMPBUIOPUGS-CKUFZDDYSA-N
• XLogP: 18.75
• TPSA: 363.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 29
• Rotatable Bonds: 23
• Heavy Atoms: 151
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2093.86
LogP ≤ 5	18.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	29

Frequently Asked Questions

What is the IUPAC name of 1-[1-[(3aR,6aS)-5-[(2,3-dimethylphenyl)methoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]-4-methylpyrazol-3-yl]ethanone;2-[[1-(3-acetylpyrazole-1-carbonyl)piperidin-4-yl]-[(3-methylphenyl)methyl]amino]acetic acid;1-[1-[(2R)-4-[[3-(4-chlorophenoxy)phenyl]methyl]-2-methylpiperazine-1-carbonyl]pyrazol-3-yl]ethanone;1-[1-[4-(4-methyl-2-pyrrolidin-1-ylphenoxy)piperidine-1-carbonyl]pyrazol-3-yl]ethanone;1-[1-[4-[3-pyrrolidin-1-yl-5-(trifluoromethyl)phenoxy]piperidine-1-carbonyl]pyrazol-3-yl]ethanone?

The IUPAC name of 1-[1-[(3aR,6aS)-5-[(2,3-dimethylphenyl)methoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]-4-methylpyrazol-3-yl]ethanone;2-[[1-(3-acetylpyrazole-1-carbonyl)piperidin-4-yl]-[(3-methylphenyl)methyl]amino]acetic acid;1-[1-[(2R)-4-[[3-(4-chlorophenoxy)phenyl]methyl]-2-methylpiperazine-1-carbonyl]pyrazol-3-yl]ethanone;1-[1-[4-(4-methyl-2-pyrrolidin-1-ylphenoxy)piperidine-1-carbonyl]pyrazol-3-yl]ethanone;1-[1-[4-[3-pyrrolidin-1-yl-5-(trifluoromethyl)phenoxy]piperidine-1-carbonyl]pyrazol-3-yl]ethanone (CID 163483494) is 1-[1-[(3aR,6aS)-5-[(2,3-dimethylphenyl)methoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]-4-methylpyrazol-3-yl]ethanone;2-[[1-(3-acetylpyrazole-1-carbonyl)piperidin-4-yl]-[(3-methylphenyl)methyl]amino]acetic acid;1-[1-[(2R)-4-[[3-(4-chlorophenoxy)phenyl]methyl]-2-methylpiperazine-1-carbonyl]pyrazol-3-yl]ethanone;1-[1-[4-(4-methyl-2-pyrrolidin-1-ylphenoxy)piperidine-1-carbonyl]pyrazol-3-yl]ethanone;1-[1-[4-[3-pyrrolidin-1-yl-5-(trifluoromethyl)phenoxy]piperidine-1-carbonyl]pyrazol-3-yl]ethanone.

What is the SMILES notation for 1-[1-[(3aR,6aS)-5-[(2,3-dimethylphenyl)methoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]-4-methylpyrazol-3-yl]ethanone;2-[[1-(3-acetylpyrazole-1-carbonyl)piperidin-4-yl]-[(3-methylphenyl)methyl]amino]acetic acid;1-[1-[(2R)-4-[[3-(4-chlorophenoxy)phenyl]methyl]-2-methylpiperazine-1-carbonyl]pyrazol-3-yl]ethanone;1-[1-[4-(4-methyl-2-pyrrolidin-1-ylphenoxy)piperidine-1-carbonyl]pyrazol-3-yl]ethanone;1-[1-[4-[3-pyrrolidin-1-yl-5-(trifluoromethyl)phenoxy]piperidine-1-carbonyl]pyrazol-3-yl]ethanone?

The canonical SMILES for 1-[1-[(3aR,6aS)-5-[(2,3-dimethylphenyl)methoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]-4-methylpyrazol-3-yl]ethanone;2-[[1-(3-acetylpyrazole-1-carbonyl)piperidin-4-yl]-[(3-methylphenyl)methyl]amino]acetic acid;1-[1-[(2R)-4-[[3-(4-chlorophenoxy)phenyl]methyl]-2-methylpiperazine-1-carbonyl]pyrazol-3-yl]ethanone;1-[1-[4-(4-methyl-2-pyrrolidin-1-ylphenoxy)piperidine-1-carbonyl]pyrazol-3-yl]ethanone;1-[1-[4-[3-pyrrolidin-1-yl-5-(trifluoromethyl)phenoxy]piperidine-1-carbonyl]pyrazol-3-yl]ethanone is CC(=O)c1ccn(C(=O)N2CCC(N(CC(=O)O)Cc3cccc(C)c3)CC2)n1.CC(=O)c1ccn(C(=O)N2CCC(Oc3cc(N4CCCC4)cc(C(F)(F)F)c3)CC2)n1.CC(=O)c1ccn(C(=O)N2CCC(Oc3ccc(C)cc3N3CCCC3)CC2)n1.CC(=O)c1ccn(C(=O)N2CCN(Cc3cccc(Oc4ccc(Cl)cc4)c3)C[C@H]2C)n1.CC(=O)c1nn(C(=O)N2C[C@H]3CC(OCc4cccc(C)c4C)C[C@H]3C2)cc1C.

What is the InChIKey of 1-[1-[(3aR,6aS)-5-[(2,3-dimethylphenyl)methoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]-4-methylpyrazol-3-yl]ethanone;2-[[1-(3-acetylpyrazole-1-carbonyl)piperidin-4-yl]-[(3-methylphenyl)methyl]amino]acetic acid;1-[1-[(2R)-4-[[3-(4-chlorophenoxy)phenyl]methyl]-2-methylpiperazine-1-carbonyl]pyrazol-3-yl]ethanone;1-[1-[4-(4-methyl-2-pyrrolidin-1-ylphenoxy)piperidine-1-carbonyl]pyrazol-3-yl]ethanone;1-[1-[4-[3-pyrrolidin-1-yl-5-(trifluoromethyl)phenoxy]piperidine-1-carbonyl]pyrazol-3-yl]ethanone?

The InChIKey is CGOFMPBUIOPUGS-CKUFZDDYSA-N. The full InChI is InChI=1S/C24H25ClN4O3.C23H29N3O3.C22H25F3N4O3.C22H28N4O3.C21H26N4O4/c1-17-15-27(12-13-28(17)24(31)29-11-10-23(26-29)18(2)30)16-19-4-3-5-22(14-19)32-21-8-6-20(25)7-9-21;1-14-6-5-7-18(16(14)3)13-29-21-8-19-11-25(12-20(19)9-21)23(28)26-10-15(2)22(24-26)17(4)27;1-15(30)20-6-11-29(26-20)21(31)28-9-4-18(5-10-28)32-19-13-16(22(23,24)25)12-17(14-19)27-7-2-3-8-27;1-16-5-6-21(20(15-16)24-10-3-4-11-24)29-18-7-12-25(13-8-18)22(28)26-14-9-19(23-26)17(2)27;1-15-4-3-5-17(12-15)13-24(14-20(27)28)18-6-9-23(10-7-18)21(29)25-11-8-19(22-25)16(2)26/h3-11,14,17H,12-13,15-16H2,1-2H3;5-7,10,19-21H,8-9,11-13H2,1-4H3;6,11-14,18H,2-5,7-10H2,1H3;5-6,9,14-15,18H,3-4,7-8,10-13H2,1-2H3;3-5,8,11-12,18H,6-7,9-10,13-14H2,1-2H3,(H,27,28)/t17-;19-,20+,21?;;;/m1..../s1.

What are the key properties of 1-[1-[(3aR,6aS)-5-[(2,3-dimethylphenyl)methoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]-4-methylpyrazol-3-yl]ethanone;2-[[1-(3-acetylpyrazole-1-carbonyl)piperidin-4-yl]-[(3-methylphenyl)methyl]amino]acetic acid;1-[1-[(2R)-4-[[3-(4-chlorophenoxy)phenyl]methyl]-2-methylpiperazine-1-carbonyl]pyrazol-3-yl]ethanone;1-[1-[4-(4-methyl-2-pyrrolidin-1-ylphenoxy)piperidine-1-carbonyl]pyrazol-3-yl]ethanone;1-[1-[4-[3-pyrrolidin-1-yl-5-(trifluoromethyl)phenoxy]piperidine-1-carbonyl]pyrazol-3-yl]ethanone?

1-[1-[(3aR,6aS)-5-[(2,3-dimethylphenyl)methoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]-4-methylpyrazol-3-yl]ethanone;2-[[1-(3-acetylpyrazole-1-carbonyl)piperidin-4-yl]-[(3-methylphenyl)methyl]amino]acetic acid;1-[1-[(2R)-4-[[3-(4-chlorophenoxy)phenyl]methyl]-2-methylpiperazine-1-carbonyl]pyrazol-3-yl]ethanone;1-[1-[4-(4-methyl-2-pyrrolidin-1-ylphenoxy)piperidine-1-carbonyl]pyrazol-3-yl]ethanone;1-[1-[4-[3-pyrrolidin-1-yl-5-(trifluoromethyl)phenoxy]piperidine-1-carbonyl]pyrazol-3-yl]ethanone has a molecular weight of 2093.86 g/mol, XLogP of 18.75, 23 rotatable bonds, 1 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-[(3aR,6aS)-5-[(2,3-dimethylphenyl)methoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]-4-methylpyrazol-3-yl]ethanone;2-[[1-(3-acetylpyrazole-1-carbonyl)piperidin-4-yl]-[(3-methylphenyl)methyl]amino]acetic acid;1-[1-[(2R)-4-[[3-(4-chlorophenoxy)phenyl]methyl]-2-methylpiperazine-1-carbonyl]pyrazol-3-yl]ethanone;1-[1-[4-(4-methyl-2-pyrrolidin-1-ylphenoxy)piperidine-1-carbonyl]pyrazol-3-yl]ethanone;1-[1-[4-[3-pyrrolidin-1-yl-5-(trifluoromethyl)phenoxy]piperidine-1-carbonyl]pyrazol-3-yl]ethanone is sourced from PubChem (CID 163483494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).