1-[1-[4-[[3-chloro-5-(4-chlorophenoxy)phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]ethanone;4-chloro-1-[2-[[4-imidazo[1,2-a]pyridin-3-yl-2-(trifluoromethyl)phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]pyrazole-3-carboxylic acid;1-[1-[4-[(3-methyl-2-morpholin-4-ylphenyl)methyl]piperazine-1-carbonyl]pyrazol-3-yl]ethanone;1-[1-[2-[[4-morpholin-4-yl-2-(trifluoromethyl)phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]pyrazol-3-yl]ethanone;1-[1-[4-[(3-phenoxyphenyl)methyl]piperazine-1-carbonyl]pyrazol-3-yl]ethanone;1-[1-[4-[(3-pyridin-3-yloxyphenyl)methyl]piperazine-1-carbonyl]pyrazol-3-yl]ethanone

C140H148Cl3F6N29O18 — CID 158059669

About 1-[1-[4-[[3-chloro-5-(4-chlorophenoxy)phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]ethanone;4-chloro-1-[2-[[4-imidazo[1,2-a]pyridin-3-yl-2-(trifluoromethyl)phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]pyrazole-3-carboxylic acid;1-[1-[4-[(3-methyl-2-morpholin-4-ylphenyl)methyl]piperazine-1-carbonyl]pyrazol-3-yl]ethanone;1-[1-[2-[[4-morpholin-4-yl-2-(trifluoromethyl)phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]pyrazol-3-yl]ethanone;1-[1-[4-[(3-phenoxyphenyl)methyl]piperazine-1-carbonyl]pyrazol-3-yl]ethanone;1-[1-[4-[(3-pyridin-3-yloxyphenyl)methyl]piperazine-1-carbonyl]pyrazol-3-yl]ethanone

1-[1-[4-[[3-chloro-5-(4-chlorophenoxy)phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]ethanone;4-chloro-1-[2-[[4-imidazo[1,2-a]pyridin-3-yl-2-(trifluoromethyl)phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]pyrazole-3-carboxylic acid;1-[1-[4-[(3-methyl-2-morpholin-4-ylphenyl)methyl]piperazine-1-carbonyl]pyrazol-3-yl]ethanone;1-[1-[2-[[4-morpholin-4-yl-2-(trifluoromethyl)phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]pyrazol-3-yl]ethanone;1-[1-[4-[(3-phenoxyphenyl)methyl]piperazine-1-carbonyl]pyrazol-3-yl]ethanone;1-[1-[4-[(3-pyridin-3-yloxyphenyl)methyl]piperazine-1-carbonyl]pyrazol-3-yl]ethanone (PubChem CID 158059669) has the molecular formula C140H148Cl3F6N29O18 and a molecular weight of 2745.26 g/mol. Its IUPAC name is 1-[1-[4-[[3-chloro-5-(4-chlorophenoxy)phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]ethanone;4-chloro-1-[2-[[4-imidazo[1,2-a]pyridin-3-yl-2-(trifluoromethyl)phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]pyrazole-3-carboxylic acid;1-[1-[4-[(3-methyl-2-morpholin-4-ylphenyl)methyl]piperazine-1-carbonyl]pyrazol-3-yl]ethanone;1-[1-[2-[[4-morpholin-4-yl-2-(trifluoromethyl)phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]pyrazol-3-yl]ethanone;1-[1-[4-[(3-phenoxyphenyl)methyl]piperazine-1-carbonyl]pyrazol-3-yl]ethanone;1-[1-[4-[(3-pyridin-3-yloxyphenyl)methyl]piperazine-1-carbonyl]pyrazol-3-yl]ethanone.

Molecular Properties

• Compound Name: 1-[1-[4-[[3-chloro-5-(4-chlorophenoxy)phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]ethanone;4-chloro-1-[2-[[4-imidazo[1,2-a]pyridin-3-yl-2-(trifluoromethyl)phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]pyrazole-3-carboxylic acid;1-[1-[4-[(3-methyl-2-morpholin-4-ylphenyl)methyl]piperazine-1-carbonyl]pyrazol-3-yl]ethanone;1-[1-[2-[[4-morpholin-4-yl-2-(trifluoromethyl)phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]pyrazol-3-yl]ethanone;1-[1-[4-[(3-phenoxyphenyl)methyl]piperazine-1-carbonyl]pyrazol-3-yl]ethanone;1-[1-[4-[(3-pyridin-3-yloxyphenyl)methyl]piperazine-1-carbonyl]pyrazol-3-yl]ethanone
• PubChem CID: 158059669
• Molecular Formula: C140H148Cl3F6N29O18
• Molecular Weight: 2745.26 g/mol
• Exact Mass: 2742.05
• IUPAC Name: 1-[1-[4-[[3-chloro-5-(4-chlorophenoxy)phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]ethanone;4-chloro-1-[2-[[4-imidazo[1,2-a]pyridin-3-yl-2-(trifluoromethyl)phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]pyrazole-3-carboxylic acid;1-[1-[4-[(3-methyl-2-morpholin-4-ylphenyl)methyl]piperazine-1-carbonyl]pyrazol-3-yl]ethanone;1-[1-[2-[[4-morpholin-4-yl-2-(trifluoromethyl)phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]pyrazol-3-yl]ethanone;1-[1-[4-[(3-phenoxyphenyl)methyl]piperazine-1-carbonyl]pyrazol-3-yl]ethanone;1-[1-[4-[(3-pyridin-3-yloxyphenyl)methyl]piperazine-1-carbonyl]pyrazol-3-yl]ethanone
• SMILES: CC(=O)c1ccn(C(=O)N2CC3CN(Cc4ccc(N5CCOCC5)cc4C(F)(F)F)CC3C2)n1.CC(=O)c1ccn(C(=O)N2CCN(Cc3cc(Cl)cc(Oc4ccc(Cl)cc4)c3)CC2)n1.CC(=O)c1ccn(C(=O)N2CCN(Cc3cccc(C)c3N3CCOCC3)CC2)n1.CC(=O)c1ccn(C(=O)N2CCN(Cc3cccc(Oc4ccccc4)c3)CC2)n1.CC(=O)c1ccn(C(=O)N2CCN(Cc3cccc(Oc4cccnc4)c3)CC2)n1.O=C(O)c1nn(C(=O)N2CC3CN(Cc4ccc(-c5cnc6ccccn56)cc4C(F)(F)F)CC3C2)cc1Cl
• InChI: InChI=1S/C26H22ClF3N6O3.C24H28F3N5O3.C23H22Cl2N4O3.C23H24N4O3.C22H29N5O3.C22H23N5O3/c27-20-14-36(32-23(20)24(37)38)25(39)34-12-17-10-33(11-18(17)13-34)9-16-5-4-15(7-19(16)26(28,29)30)21-8-31-22-3-1-2-6-35(21)22;1-16(33)22-4-5-32(28-22)23(34)31-14-18-12-29(13-19(18)15-31)11-17-2-3-20(10-21(17)24(25,26)27)30-6-8-35-9-7-30;1-16(30)22-6-7-29(26-22)23(31)28-10-8-27(9-11-28)15-17-12-19(25)14-21(13-17)32-20-4-2-18(24)3-5-20;1-18(28)22-10-11-27(24-22)23(29)26-14-12-25(13-15-26)17-19-6-5-9-21(16-19)30-20-7-3-2-4-8-20;1-17-4-3-5-19(21(17)25-12-14-30-15-13-25)16-24-8-10-26(11-9-24)22(29)27-7-6-20(23-27)18(2)28;1-17(28)21-7-9-27(24-21)22(29)26-12-10-25(11-13-26)16-18-4-2-5-19(14-18)30-20-6-3-8-23-15-20/h1-8,14,17-18H,9-13H2,(H,37,38);2-5,10,18-19H,6-9,11-15H2,1H3;2-7,12-14H,8-11,15H2,1H3;2-11,16H,12-15,17H2,1H3;3-7H,8-16H2,1-2H3;2-9,14-15H,10-13,16H2,1H3
• InChIKey: FKMHRDOSMGNSLO-UHFFFAOYSA-N
• XLogP: 21.28
• TPSA: 453.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 40
• Rotatable Bonds: 27
• Heavy Atoms: 196
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2745.26
LogP ≤ 5	21.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	40

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[1-[4-[[3-chloro-5-(4-chlorophenoxy)phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]ethanone;4-chloro-1-[2-[[4-imidazo[1,2-a]pyridin-3-yl-2-(trifluoromethyl)phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]pyrazole-3-carboxylic acid;1-[1-[4-[(3-methyl-2-morpholin-4-ylphenyl)methyl]piperazine-1-carbonyl]pyrazol-3-yl]ethanone;1-[1-[2-[[4-morpholin-4-yl-2-(trifluoromethyl)phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]pyrazol-3-yl]ethanone;1-[1-[4-[(3-phenoxyphenyl)methyl]piperazine-1-carbonyl]pyrazol-3-yl]ethanone;1-[1-[4-[(3-pyridin-3-yloxyphenyl)methyl]piperazine-1-carbonyl]pyrazol-3-yl]ethanone?

The IUPAC name of 1-[1-[4-[[3-chloro-5-(4-chlorophenoxy)phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]ethanone;4-chloro-1-[2-[[4-imidazo[1,2-a]pyridin-3-yl-2-(trifluoromethyl)phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]pyrazole-3-carboxylic acid;1-[1-[4-[(3-methyl-2-morpholin-4-ylphenyl)methyl]piperazine-1-carbonyl]pyrazol-3-yl]ethanone;1-[1-[2-[[4-morpholin-4-yl-2-(trifluoromethyl)phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]pyrazol-3-yl]ethanone;1-[1-[4-[(3-phenoxyphenyl)methyl]piperazine-1-carbonyl]pyrazol-3-yl]ethanone;1-[1-[4-[(3-pyridin-3-yloxyphenyl)methyl]piperazine-1-carbonyl]pyrazol-3-yl]ethanone (CID 158059669) is 1-[1-[4-[[3-chloro-5-(4-chlorophenoxy)phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]ethanone;4-chloro-1-[2-[[4-imidazo[1,2-a]pyridin-3-yl-2-(trifluoromethyl)phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]pyrazole-3-carboxylic acid;1-[1-[4-[(3-methyl-2-morpholin-4-ylphenyl)methyl]piperazine-1-carbonyl]pyrazol-3-yl]ethanone;1-[1-[2-[[4-morpholin-4-yl-2-(trifluoromethyl)phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]pyrazol-3-yl]ethanone;1-[1-[4-[(3-phenoxyphenyl)methyl]piperazine-1-carbonyl]pyrazol-3-yl]ethanone;1-[1-[4-[(3-pyridin-3-yloxyphenyl)methyl]piperazine-1-carbonyl]pyrazol-3-yl]ethanone.

What is the SMILES notation for 1-[1-[4-[[3-chloro-5-(4-chlorophenoxy)phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]ethanone;4-chloro-1-[2-[[4-imidazo[1,2-a]pyridin-3-yl-2-(trifluoromethyl)phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]pyrazole-3-carboxylic acid;1-[1-[4-[(3-methyl-2-morpholin-4-ylphenyl)methyl]piperazine-1-carbonyl]pyrazol-3-yl]ethanone;1-[1-[2-[[4-morpholin-4-yl-2-(trifluoromethyl)phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]pyrazol-3-yl]ethanone;1-[1-[4-[(3-phenoxyphenyl)methyl]piperazine-1-carbonyl]pyrazol-3-yl]ethanone;1-[1-[4-[(3-pyridin-3-yloxyphenyl)methyl]piperazine-1-carbonyl]pyrazol-3-yl]ethanone?

The canonical SMILES for 1-[1-[4-[[3-chloro-5-(4-chlorophenoxy)phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]ethanone;4-chloro-1-[2-[[4-imidazo[1,2-a]pyridin-3-yl-2-(trifluoromethyl)phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]pyrazole-3-carboxylic acid;1-[1-[4-[(3-methyl-2-morpholin-4-ylphenyl)methyl]piperazine-1-carbonyl]pyrazol-3-yl]ethanone;1-[1-[2-[[4-morpholin-4-yl-2-(trifluoromethyl)phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]pyrazol-3-yl]ethanone;1-[1-[4-[(3-phenoxyphenyl)methyl]piperazine-1-carbonyl]pyrazol-3-yl]ethanone;1-[1-[4-[(3-pyridin-3-yloxyphenyl)methyl]piperazine-1-carbonyl]pyrazol-3-yl]ethanone is CC(=O)c1ccn(C(=O)N2CC3CN(Cc4ccc(N5CCOCC5)cc4C(F)(F)F)CC3C2)n1.CC(=O)c1ccn(C(=O)N2CCN(Cc3cc(Cl)cc(Oc4ccc(Cl)cc4)c3)CC2)n1.CC(=O)c1ccn(C(=O)N2CCN(Cc3cccc(C)c3N3CCOCC3)CC2)n1.CC(=O)c1ccn(C(=O)N2CCN(Cc3cccc(Oc4ccccc4)c3)CC2)n1.CC(=O)c1ccn(C(=O)N2CCN(Cc3cccc(Oc4cccnc4)c3)CC2)n1.O=C(O)c1nn(C(=O)N2CC3CN(Cc4ccc(-c5cnc6ccccn56)cc4C(F)(F)F)CC3C2)cc1Cl.

What is the InChIKey of 1-[1-[4-[[3-chloro-5-(4-chlorophenoxy)phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]ethanone;4-chloro-1-[2-[[4-imidazo[1,2-a]pyridin-3-yl-2-(trifluoromethyl)phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]pyrazole-3-carboxylic acid;1-[1-[4-[(3-methyl-2-morpholin-4-ylphenyl)methyl]piperazine-1-carbonyl]pyrazol-3-yl]ethanone;1-[1-[2-[[4-morpholin-4-yl-2-(trifluoromethyl)phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]pyrazol-3-yl]ethanone;1-[1-[4-[(3-phenoxyphenyl)methyl]piperazine-1-carbonyl]pyrazol-3-yl]ethanone;1-[1-[4-[(3-pyridin-3-yloxyphenyl)methyl]piperazine-1-carbonyl]pyrazol-3-yl]ethanone?

The InChIKey is FKMHRDOSMGNSLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22ClF3N6O3.C24H28F3N5O3.C23H22Cl2N4O3.C23H24N4O3.C22H29N5O3.C22H23N5O3/c27-20-14-36(32-23(20)24(37)38)25(39)34-12-17-10-33(11-18(17)13-34)9-16-5-4-15(7-19(16)26(28,29)30)21-8-31-22-3-1-2-6-35(21)22;1-16(33)22-4-5-32(28-22)23(34)31-14-18-12-29(13-19(18)15-31)11-17-2-3-20(10-21(17)24(25,26)27)30-6-8-35-9-7-30;1-16(30)22-6-7-29(26-22)23(31)28-10-8-27(9-11-28)15-17-12-19(25)14-21(13-17)32-20-4-2-18(24)3-5-20;1-18(28)22-10-11-27(24-22)23(29)26-14-12-25(13-15-26)17-19-6-5-9-21(16-19)30-20-7-3-2-4-8-20;1-17-4-3-5-19(21(17)25-12-14-30-15-13-25)16-24-8-10-26(11-9-24)22(29)27-7-6-20(23-27)18(2)28;1-17(28)21-7-9-27(24-21)22(29)26-12-10-25(11-13-26)16-18-4-2-5-19(14-18)30-20-6-3-8-23-15-20/h1-8,14,17-18H,9-13H2,(H,37,38);2-5,10,18-19H,6-9,11-15H2,1H3;2-7,12-14H,8-11,15H2,1H3;2-11,16H,12-15,17H2,1H3;3-7H,8-16H2,1-2H3;2-9,14-15H,10-13,16H2,1H3.

What are the key properties of 1-[1-[4-[[3-chloro-5-(4-chlorophenoxy)phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]ethanone;4-chloro-1-[2-[[4-imidazo[1,2-a]pyridin-3-yl-2-(trifluoromethyl)phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]pyrazole-3-carboxylic acid;1-[1-[4-[(3-methyl-2-morpholin-4-ylphenyl)methyl]piperazine-1-carbonyl]pyrazol-3-yl]ethanone;1-[1-[2-[[4-morpholin-4-yl-2-(trifluoromethyl)phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]pyrazol-3-yl]ethanone;1-[1-[4-[(3-phenoxyphenyl)methyl]piperazine-1-carbonyl]pyrazol-3-yl]ethanone;1-[1-[4-[(3-pyridin-3-yloxyphenyl)methyl]piperazine-1-carbonyl]pyrazol-3-yl]ethanone?

1-[1-[4-[[3-chloro-5-(4-chlorophenoxy)phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]ethanone;4-chloro-1-[2-[[4-imidazo[1,2-a]pyridin-3-yl-2-(trifluoromethyl)phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]pyrazole-3-carboxylic acid;1-[1-[4-[(3-methyl-2-morpholin-4-ylphenyl)methyl]piperazine-1-carbonyl]pyrazol-3-yl]ethanone;1-[1-[2-[[4-morpholin-4-yl-2-(trifluoromethyl)phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]pyrazol-3-yl]ethanone;1-[1-[4-[(3-phenoxyphenyl)methyl]piperazine-1-carbonyl]pyrazol-3-yl]ethanone;1-[1-[4-[(3-pyridin-3-yloxyphenyl)methyl]piperazine-1-carbonyl]pyrazol-3-yl]ethanone has a molecular weight of 2745.26 g/mol, XLogP of 21.28, 27 rotatable bonds, 1 hydrogen bond donors, and 40 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-[4-[[3-chloro-5-(4-chlorophenoxy)phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]ethanone;4-chloro-1-[2-[[4-imidazo[1,2-a]pyridin-3-yl-2-(trifluoromethyl)phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]pyrazole-3-carboxylic acid;1-[1-[4-[(3-methyl-2-morpholin-4-ylphenyl)methyl]piperazine-1-carbonyl]pyrazol-3-yl]ethanone;1-[1-[2-[[4-morpholin-4-yl-2-(trifluoromethyl)phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]pyrazol-3-yl]ethanone;1-[1-[4-[(3-phenoxyphenyl)methyl]piperazine-1-carbonyl]pyrazol-3-yl]ethanone;1-[1-[4-[(3-pyridin-3-yloxyphenyl)methyl]piperazine-1-carbonyl]pyrazol-3-yl]ethanone is sourced from PubChem (CID 158059669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).