1-[1-[(3aR,6aS)-5-[2-(oxan-4-yl)phenoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazol-3-yl]ethanone;1-[1-[(3aS,6aR)-5-[3-(oxan-4-yl)phenoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazol-3-yl]ethanone;1-[1-[4-[(3-chloro-5-pyrimidin-5-ylphenyl)methyl]piperazine-1-carbonyl]pyrazol-3-yl]ethanone;1-[1-[(2S)-4-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]-2-methylpiperazine-1-carbonyl]pyrazol-3-yl]ethanone;1-[1-[4-[[3-[(5-fluoro-2-pyridinyl)oxy]phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]ethanone;4-methyl-1-[4-[(3-pyrimidin-5-ylphenyl)methyl]piperazine-1-carbonyl]pyrazole-3-carboxylic acid

C131H143Cl2F4N27O18 — CID 163879857

About 1-[1-[(3aR,6aS)-5-[2-(oxan-4-yl)phenoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazol-3-yl]ethanone;1-[1-[(3aS,6aR)-5-[3-(oxan-4-yl)phenoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazol-3-yl]ethanone;1-[1-[4-[(3-chloro-5-pyrimidin-5-ylphenyl)methyl]piperazine-1-carbonyl]pyrazol-3-yl]ethanone;1-[1-[(2S)-4-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]-2-methylpiperazine-1-carbonyl]pyrazol-3-yl]ethanone;1-[1-[4-[[3-[(5-fluoro-2-pyridinyl)oxy]phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]ethanone;4-methyl-1-[4-[(3-pyrimidin-5-ylphenyl)methyl]piperazine-1-carbonyl]pyrazole-3-carboxylic acid

1-[1-[(3aR,6aS)-5-[2-(oxan-4-yl)phenoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazol-3-yl]ethanone;1-[1-[(3aS,6aR)-5-[3-(oxan-4-yl)phenoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazol-3-yl]ethanone;1-[1-[4-[(3-chloro-5-pyrimidin-5-ylphenyl)methyl]piperazine-1-carbonyl]pyrazol-3-yl]ethanone;1-[1-[(2S)-4-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]-2-methylpiperazine-1-carbonyl]pyrazol-3-yl]ethanone;1-[1-[4-[[3-[(5-fluoro-2-pyridinyl)oxy]phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]ethanone;4-methyl-1-[4-[(3-pyrimidin-5-ylphenyl)methyl]piperazine-1-carbonyl]pyrazole-3-carboxylic acid (PubChem CID 163879857) has the molecular formula C131H143Cl2F4N27O18 and a molecular weight of 2530.65 g/mol. Its IUPAC name is 1-[1-[(3aR,6aS)-5-[2-(oxan-4-yl)phenoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazol-3-yl]ethanone;1-[1-[(3aS,6aR)-5-[3-(oxan-4-yl)phenoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazol-3-yl]ethanone;1-[1-[4-[(3-chloro-5-pyrimidin-5-ylphenyl)methyl]piperazine-1-carbonyl]pyrazol-3-yl]ethanone;1-[1-[(2S)-4-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]-2-methylpiperazine-1-carbonyl]pyrazol-3-yl]ethanone;1-[1-[4-[[3-[(5-fluoro-2-pyridinyl)oxy]phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]ethanone;4-methyl-1-[4-[(3-pyrimidin-5-ylphenyl)methyl]piperazine-1-carbonyl]pyrazole-3-carboxylic acid.

Molecular Properties

• Compound Name: 1-[1-[(3aR,6aS)-5-[2-(oxan-4-yl)phenoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazol-3-yl]ethanone;1-[1-[(3aS,6aR)-5-[3-(oxan-4-yl)phenoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazol-3-yl]ethanone;1-[1-[4-[(3-chloro-5-pyrimidin-5-ylphenyl)methyl]piperazine-1-carbonyl]pyrazol-3-yl]ethanone;1-[1-[(2S)-4-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]-2-methylpiperazine-1-carbonyl]pyrazol-3-yl]ethanone;1-[1-[4-[[3-[(5-fluoro-2-pyridinyl)oxy]phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]ethanone;4-methyl-1-[4-[(3-pyrimidin-5-ylphenyl)methyl]piperazine-1-carbonyl]pyrazole-3-carboxylic acid
• PubChem CID: 163879857
• Molecular Formula: C131H143Cl2F4N27O18
• Molecular Weight: 2530.65 g/mol
• Exact Mass: 2528.04
• IUPAC Name: 1-[1-[(3aR,6aS)-5-[2-(oxan-4-yl)phenoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazol-3-yl]ethanone;1-[1-[(3aS,6aR)-5-[3-(oxan-4-yl)phenoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazol-3-yl]ethanone;1-[1-[4-[(3-chloro-5-pyrimidin-5-ylphenyl)methyl]piperazine-1-carbonyl]pyrazol-3-yl]ethanone;1-[1-[(2S)-4-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]-2-methylpiperazine-1-carbonyl]pyrazol-3-yl]ethanone;1-[1-[4-[[3-[(5-fluoro-2-pyridinyl)oxy]phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]ethanone;4-methyl-1-[4-[(3-pyrimidin-5-ylphenyl)methyl]piperazine-1-carbonyl]pyrazole-3-carboxylic acid
• SMILES: CC(=O)c1ccn(C(=O)N2CCN(Cc3cc(Cl)cc(-c4cncnc4)c3)CC2)n1.CC(=O)c1ccn(C(=O)N2CCN(Cc3cc(Cl)cc(C(F)(F)F)c3)C[C@@H]2C)n1.CC(=O)c1ccn(C(=O)N2CCN(Cc3cccc(Oc4ccc(F)cn4)c3)CC2)n1.CC(=O)c1ccn(C(=O)N2C[C@H]3CC(Oc4cccc(C5CCOCC5)c4)C[C@H]3C2)n1.CC(=O)c1ccn(C(=O)N2C[C@H]3CC(Oc4ccccc4C4CCOCC4)C[C@H]3C2)n1.Cc1cn(C(=O)N2CCN(Cc3cccc(-c4cncnc4)c3)CC2)nc1C(=O)O
• InChI: InChI=1S/2C24H29N3O4.C22H22FN5O3.C21H21ClN6O2.C21H22N6O3.C19H20ClF3N4O2/c1-16(28)23-5-8-27(25-23)24(29)26-14-19-12-22(13-20(19)15-26)31-21-4-2-3-18(11-21)17-6-9-30-10-7-17;1-16(28)22-6-9-27(25-22)24(29)26-14-18-12-20(13-19(18)15-26)31-23-5-3-2-4-21(23)17-7-10-30-11-8-17;1-16(29)20-7-8-28(25-20)22(30)27-11-9-26(10-12-27)15-17-3-2-4-19(13-17)31-21-6-5-18(23)14-24-21;1-15(29)20-2-3-28(25-20)21(30)27-6-4-26(5-7-27)13-16-8-17(10-19(22)9-16)18-11-23-14-24-12-18;1-15-12-27(24-19(15)20(28)29)21(30)26-7-5-25(6-8-26)13-16-3-2-4-17(9-16)18-10-22-14-23-11-18;1-12-10-25(11-14-7-15(19(21,22)23)9-16(20)8-14)5-6-26(12)18(29)27-4-3-17(24-27)13(2)28/h2-5,8,11,17,19-20,22H,6-7,9-10,12-15H2,1H3;2-6,9,17-20H,7-8,10-15H2,1H3;2-8,13-14H,9-12,15H2,1H3;2-3,8-12,14H,4-7,13H2,1H3;2-4,9-12,14H,5-8,13H2,1H3,(H,28,29);3-4,7-9,12H,5-6,10-11H2,1-2H3/t19-,20+,22?;18-,19+,20?;;;;12-/m.....0/s1
• InChIKey: PSEMGWXUHVZYCB-UVCHQVNESA-N
• XLogP: 19.72
• TPSA: 474.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 38
• Rotatable Bonds: 24
• Heavy Atoms: 182
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2530.65
LogP ≤ 5	19.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	38

Frequently Asked Questions

What is the IUPAC name of 1-[1-[(3aR,6aS)-5-[2-(oxan-4-yl)phenoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazol-3-yl]ethanone;1-[1-[(3aS,6aR)-5-[3-(oxan-4-yl)phenoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazol-3-yl]ethanone;1-[1-[4-[(3-chloro-5-pyrimidin-5-ylphenyl)methyl]piperazine-1-carbonyl]pyrazol-3-yl]ethanone;1-[1-[(2S)-4-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]-2-methylpiperazine-1-carbonyl]pyrazol-3-yl]ethanone;1-[1-[4-[[3-[(5-fluoro-2-pyridinyl)oxy]phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]ethanone;4-methyl-1-[4-[(3-pyrimidin-5-ylphenyl)methyl]piperazine-1-carbonyl]pyrazole-3-carboxylic acid?

The IUPAC name of 1-[1-[(3aR,6aS)-5-[2-(oxan-4-yl)phenoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazol-3-yl]ethanone;1-[1-[(3aS,6aR)-5-[3-(oxan-4-yl)phenoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazol-3-yl]ethanone;1-[1-[4-[(3-chloro-5-pyrimidin-5-ylphenyl)methyl]piperazine-1-carbonyl]pyrazol-3-yl]ethanone;1-[1-[(2S)-4-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]-2-methylpiperazine-1-carbonyl]pyrazol-3-yl]ethanone;1-[1-[4-[[3-[(5-fluoro-2-pyridinyl)oxy]phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]ethanone;4-methyl-1-[4-[(3-pyrimidin-5-ylphenyl)methyl]piperazine-1-carbonyl]pyrazole-3-carboxylic acid (CID 163879857) is 1-[1-[(3aR,6aS)-5-[2-(oxan-4-yl)phenoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazol-3-yl]ethanone;1-[1-[(3aS,6aR)-5-[3-(oxan-4-yl)phenoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazol-3-yl]ethanone;1-[1-[4-[(3-chloro-5-pyrimidin-5-ylphenyl)methyl]piperazine-1-carbonyl]pyrazol-3-yl]ethanone;1-[1-[(2S)-4-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]-2-methylpiperazine-1-carbonyl]pyrazol-3-yl]ethanone;1-[1-[4-[[3-[(5-fluoro-2-pyridinyl)oxy]phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]ethanone;4-methyl-1-[4-[(3-pyrimidin-5-ylphenyl)methyl]piperazine-1-carbonyl]pyrazole-3-carboxylic acid.

What is the SMILES notation for 1-[1-[(3aR,6aS)-5-[2-(oxan-4-yl)phenoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazol-3-yl]ethanone;1-[1-[(3aS,6aR)-5-[3-(oxan-4-yl)phenoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazol-3-yl]ethanone;1-[1-[4-[(3-chloro-5-pyrimidin-5-ylphenyl)methyl]piperazine-1-carbonyl]pyrazol-3-yl]ethanone;1-[1-[(2S)-4-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]-2-methylpiperazine-1-carbonyl]pyrazol-3-yl]ethanone;1-[1-[4-[[3-[(5-fluoro-2-pyridinyl)oxy]phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]ethanone;4-methyl-1-[4-[(3-pyrimidin-5-ylphenyl)methyl]piperazine-1-carbonyl]pyrazole-3-carboxylic acid?

The canonical SMILES for 1-[1-[(3aR,6aS)-5-[2-(oxan-4-yl)phenoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazol-3-yl]ethanone;1-[1-[(3aS,6aR)-5-[3-(oxan-4-yl)phenoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazol-3-yl]ethanone;1-[1-[4-[(3-chloro-5-pyrimidin-5-ylphenyl)methyl]piperazine-1-carbonyl]pyrazol-3-yl]ethanone;1-[1-[(2S)-4-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]-2-methylpiperazine-1-carbonyl]pyrazol-3-yl]ethanone;1-[1-[4-[[3-[(5-fluoro-2-pyridinyl)oxy]phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]ethanone;4-methyl-1-[4-[(3-pyrimidin-5-ylphenyl)methyl]piperazine-1-carbonyl]pyrazole-3-carboxylic acid is CC(=O)c1ccn(C(=O)N2CCN(Cc3cc(Cl)cc(-c4cncnc4)c3)CC2)n1.CC(=O)c1ccn(C(=O)N2CCN(Cc3cc(Cl)cc(C(F)(F)F)c3)C[C@@H]2C)n1.CC(=O)c1ccn(C(=O)N2CCN(Cc3cccc(Oc4ccc(F)cn4)c3)CC2)n1.CC(=O)c1ccn(C(=O)N2C[C@H]3CC(Oc4cccc(C5CCOCC5)c4)C[C@H]3C2)n1.CC(=O)c1ccn(C(=O)N2C[C@H]3CC(Oc4ccccc4C4CCOCC4)C[C@H]3C2)n1.Cc1cn(C(=O)N2CCN(Cc3cccc(-c4cncnc4)c3)CC2)nc1C(=O)O.

What is the InChIKey of 1-[1-[(3aR,6aS)-5-[2-(oxan-4-yl)phenoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazol-3-yl]ethanone;1-[1-[(3aS,6aR)-5-[3-(oxan-4-yl)phenoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazol-3-yl]ethanone;1-[1-[4-[(3-chloro-5-pyrimidin-5-ylphenyl)methyl]piperazine-1-carbonyl]pyrazol-3-yl]ethanone;1-[1-[(2S)-4-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]-2-methylpiperazine-1-carbonyl]pyrazol-3-yl]ethanone;1-[1-[4-[[3-[(5-fluoro-2-pyridinyl)oxy]phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]ethanone;4-methyl-1-[4-[(3-pyrimidin-5-ylphenyl)methyl]piperazine-1-carbonyl]pyrazole-3-carboxylic acid?

The InChIKey is PSEMGWXUHVZYCB-UVCHQVNESA-N. The full InChI is InChI=1S/2C24H29N3O4.C22H22FN5O3.C21H21ClN6O2.C21H22N6O3.C19H20ClF3N4O2/c1-16(28)23-5-8-27(25-23)24(29)26-14-19-12-22(13-20(19)15-26)31-21-4-2-3-18(11-21)17-6-9-30-10-7-17;1-16(28)22-6-9-27(25-22)24(29)26-14-18-12-20(13-19(18)15-26)31-23-5-3-2-4-21(23)17-7-10-30-11-8-17;1-16(29)20-7-8-28(25-20)22(30)27-11-9-26(10-12-27)15-17-3-2-4-19(13-17)31-21-6-5-18(23)14-24-21;1-15(29)20-2-3-28(25-20)21(30)27-6-4-26(5-7-27)13-16-8-17(10-19(22)9-16)18-11-23-14-24-12-18;1-15-12-27(24-19(15)20(28)29)21(30)26-7-5-25(6-8-26)13-16-3-2-4-17(9-16)18-10-22-14-23-11-18;1-12-10-25(11-14-7-15(19(21,22)23)9-16(20)8-14)5-6-26(12)18(29)27-4-3-17(24-27)13(2)28/h2-5,8,11,17,19-20,22H,6-7,9-10,12-15H2,1H3;2-6,9,17-20H,7-8,10-15H2,1H3;2-8,13-14H,9-12,15H2,1H3;2-3,8-12,14H,4-7,13H2,1H3;2-4,9-12,14H,5-8,13H2,1H3,(H,28,29);3-4,7-9,12H,5-6,10-11H2,1-2H3/t19-,20+,22?;18-,19+,20?;;;;12-/m.....0/s1.

What are the key properties of 1-[1-[(3aR,6aS)-5-[2-(oxan-4-yl)phenoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazol-3-yl]ethanone;1-[1-[(3aS,6aR)-5-[3-(oxan-4-yl)phenoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazol-3-yl]ethanone;1-[1-[4-[(3-chloro-5-pyrimidin-5-ylphenyl)methyl]piperazine-1-carbonyl]pyrazol-3-yl]ethanone;1-[1-[(2S)-4-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]-2-methylpiperazine-1-carbonyl]pyrazol-3-yl]ethanone;1-[1-[4-[[3-[(5-fluoro-2-pyridinyl)oxy]phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]ethanone;4-methyl-1-[4-[(3-pyrimidin-5-ylphenyl)methyl]piperazine-1-carbonyl]pyrazole-3-carboxylic acid?

1-[1-[(3aR,6aS)-5-[2-(oxan-4-yl)phenoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazol-3-yl]ethanone;1-[1-[(3aS,6aR)-5-[3-(oxan-4-yl)phenoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazol-3-yl]ethanone;1-[1-[4-[(3-chloro-5-pyrimidin-5-ylphenyl)methyl]piperazine-1-carbonyl]pyrazol-3-yl]ethanone;1-[1-[(2S)-4-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]-2-methylpiperazine-1-carbonyl]pyrazol-3-yl]ethanone;1-[1-[4-[[3-[(5-fluoro-2-pyridinyl)oxy]phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]ethanone;4-methyl-1-[4-[(3-pyrimidin-5-ylphenyl)methyl]piperazine-1-carbonyl]pyrazole-3-carboxylic acid has a molecular weight of 2530.65 g/mol, XLogP of 19.72, 24 rotatable bonds, 1 hydrogen bond donors, and 38 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-[(3aR,6aS)-5-[2-(oxan-4-yl)phenoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazol-3-yl]ethanone;1-[1-[(3aS,6aR)-5-[3-(oxan-4-yl)phenoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazol-3-yl]ethanone;1-[1-[4-[(3-chloro-5-pyrimidin-5-ylphenyl)methyl]piperazine-1-carbonyl]pyrazol-3-yl]ethanone;1-[1-[(2S)-4-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]-2-methylpiperazine-1-carbonyl]pyrazol-3-yl]ethanone;1-[1-[4-[[3-[(5-fluoro-2-pyridinyl)oxy]phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]ethanone;4-methyl-1-[4-[(3-pyrimidin-5-ylphenyl)methyl]piperazine-1-carbonyl]pyrazole-3-carboxylic acid is sourced from PubChem (CID 163879857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).