tert-butyl 4-[3-(2,3-dichlorophenyl)-1-methylpyrazol-5-yl]-3-(hydroxymethyl)piperazine-1-carboxylate;4-[2-[[(2R)-2-cyclohexyl-2-(diaminomethylideneamino)acetyl]amino]acetyl]-1-[3-(2,3-dichlorophenyl)-1-methylpyrazol-5-yl]piperazine-2-carboxylic acid;1-[3-(2,3-dichlorophenyl)-1-methylpyrazol-5-yl]-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid

C66H84Cl6N16O11 — CID 158786654

About tert-butyl 4-[3-(2,3-dichlorophenyl)-1-methylpyrazol-5-yl]-3-(hydroxymethyl)piperazine-1-carboxylate;4-[2-[[(2R)-2-cyclohexyl-2-(diaminomethylideneamino)acetyl]amino]acetyl]-1-[3-(2,3-dichlorophenyl)-1-methylpyrazol-5-yl]piperazine-2-carboxylic acid;1-[3-(2,3-dichlorophenyl)-1-methylpyrazol-5-yl]-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid

tert-butyl 4-[3-(2,3-dichlorophenyl)-1-methylpyrazol-5-yl]-3-(hydroxymethyl)piperazine-1-carboxylate;4-[2-[[(2R)-2-cyclohexyl-2-(diaminomethylideneamino)acetyl]amino]acetyl]-1-[3-(2,3-dichlorophenyl)-1-methylpyrazol-5-yl]piperazine-2-carboxylic acid;1-[3-(2,3-dichlorophenyl)-1-methylpyrazol-5-yl]-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid (PubChem CID 158786654) has the molecular formula C66H84Cl6N16O11 and a molecular weight of 1490.22 g/mol. Its IUPAC name is tert-butyl 4-[3-(2,3-dichlorophenyl)-1-methylpyrazol-5-yl]-3-(hydroxymethyl)piperazine-1-carboxylate;4-[2-[[(2R)-2-cyclohexyl-2-(diaminomethylideneamino)acetyl]amino]acetyl]-1-[3-(2,3-dichlorophenyl)-1-methylpyrazol-5-yl]piperazine-2-carboxylic acid;1-[3-(2,3-dichlorophenyl)-1-methylpyrazol-5-yl]-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid.

Molecular Properties

• Compound Name: tert-butyl 4-[3-(2,3-dichlorophenyl)-1-methylpyrazol-5-yl]-3-(hydroxymethyl)piperazine-1-carboxylate;4-[2-[[(2R)-2-cyclohexyl-2-(diaminomethylideneamino)acetyl]amino]acetyl]-1-[3-(2,3-dichlorophenyl)-1-methylpyrazol-5-yl]piperazine-2-carboxylic acid;1-[3-(2,3-dichlorophenyl)-1-methylpyrazol-5-yl]-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid
• PubChem CID: 158786654
• Molecular Formula: C66H84Cl6N16O11
• Molecular Weight: 1490.22 g/mol
• Exact Mass: 1486.46
• IUPAC Name: tert-butyl 4-[3-(2,3-dichlorophenyl)-1-methylpyrazol-5-yl]-3-(hydroxymethyl)piperazine-1-carboxylate;4-[2-[[(2R)-2-cyclohexyl-2-(diaminomethylideneamino)acetyl]amino]acetyl]-1-[3-(2,3-dichlorophenyl)-1-methylpyrazol-5-yl]piperazine-2-carboxylic acid;1-[3-(2,3-dichlorophenyl)-1-methylpyrazol-5-yl]-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid
• SMILES: Cn1nc(-c2cccc(Cl)c2Cl)cc1N1CCN(C(=O)CNC(=O)[C@H](N=C(N)N)C2CCCCC2)CC1C(=O)O.Cn1nc(-c2cccc(Cl)c2Cl)cc1N1CCN(C(=O)OC(C)(C)C)CC1C(=O)O.Cn1nc(-c2cccc(Cl)c2Cl)cc1N1CCN(C(=O)OC(C)(C)C)CC1CO
• InChI: InChI=1S/C26H34Cl2N8O4.C20H24Cl2N4O4.C20H26Cl2N4O3/c1-34-20(12-18(33-34)16-8-5-9-17(27)22(16)28)36-11-10-35(14-19(36)25(39)40)21(37)13-31-24(38)23(32-26(29)30)15-6-3-2-4-7-15;1-20(2,3)30-19(29)25-8-9-26(15(11-25)18(27)28)16-10-14(23-24(16)4)12-6-5-7-13(21)17(12)22;1-20(2,3)29-19(28)25-8-9-26(13(11-25)12-27)17-10-16(23-24(17)4)14-6-5-7-15(21)18(14)22/h5,8-9,12,15,19,23H,2-4,6-7,10-11,13-14H2,1H3,(H,31,38)(H,39,40)(H4,29,30,32);5-7,10,15H,8-9,11H2,1-4H3,(H,27,28);5-7,10,13,27H,8-9,11-12H2,1-4H3/t19?,23-;;/m1../s1
• InChIKey: IRTPGALLPCDFQA-IWSXYGJGSA-N
• XLogP: 9.55
• TPSA: 330.90 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 19
• Rotatable Bonds: 14
• Heavy Atoms: 99
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1490.22
LogP ≤ 5	9.55
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-(2,3-dichlorophenyl)-1-methylpyrazol-5-yl]-3-(hydroxymethyl)piperazine-1-carboxylate;4-[2-[[(2R)-2-cyclohexyl-2-(diaminomethylideneamino)acetyl]amino]acetyl]-1-[3-(2,3-dichlorophenyl)-1-methylpyrazol-5-yl]piperazine-2-carboxylic acid;1-[3-(2,3-dichlorophenyl)-1-methylpyrazol-5-yl]-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid?

The IUPAC name of tert-butyl 4-[3-(2,3-dichlorophenyl)-1-methylpyrazol-5-yl]-3-(hydroxymethyl)piperazine-1-carboxylate;4-[2-[[(2R)-2-cyclohexyl-2-(diaminomethylideneamino)acetyl]amino]acetyl]-1-[3-(2,3-dichlorophenyl)-1-methylpyrazol-5-yl]piperazine-2-carboxylic acid;1-[3-(2,3-dichlorophenyl)-1-methylpyrazol-5-yl]-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid (CID 158786654) is tert-butyl 4-[3-(2,3-dichlorophenyl)-1-methylpyrazol-5-yl]-3-(hydroxymethyl)piperazine-1-carboxylate;4-[2-[[(2R)-2-cyclohexyl-2-(diaminomethylideneamino)acetyl]amino]acetyl]-1-[3-(2,3-dichlorophenyl)-1-methylpyrazol-5-yl]piperazine-2-carboxylic acid;1-[3-(2,3-dichlorophenyl)-1-methylpyrazol-5-yl]-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid.

What is the SMILES notation for tert-butyl 4-[3-(2,3-dichlorophenyl)-1-methylpyrazol-5-yl]-3-(hydroxymethyl)piperazine-1-carboxylate;4-[2-[[(2R)-2-cyclohexyl-2-(diaminomethylideneamino)acetyl]amino]acetyl]-1-[3-(2,3-dichlorophenyl)-1-methylpyrazol-5-yl]piperazine-2-carboxylic acid;1-[3-(2,3-dichlorophenyl)-1-methylpyrazol-5-yl]-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid?

The canonical SMILES for tert-butyl 4-[3-(2,3-dichlorophenyl)-1-methylpyrazol-5-yl]-3-(hydroxymethyl)piperazine-1-carboxylate;4-[2-[[(2R)-2-cyclohexyl-2-(diaminomethylideneamino)acetyl]amino]acetyl]-1-[3-(2,3-dichlorophenyl)-1-methylpyrazol-5-yl]piperazine-2-carboxylic acid;1-[3-(2,3-dichlorophenyl)-1-methylpyrazol-5-yl]-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid is Cn1nc(-c2cccc(Cl)c2Cl)cc1N1CCN(C(=O)CNC(=O)[C@H](N=C(N)N)C2CCCCC2)CC1C(=O)O.Cn1nc(-c2cccc(Cl)c2Cl)cc1N1CCN(C(=O)OC(C)(C)C)CC1C(=O)O.Cn1nc(-c2cccc(Cl)c2Cl)cc1N1CCN(C(=O)OC(C)(C)C)CC1CO.

What is the InChIKey of tert-butyl 4-[3-(2,3-dichlorophenyl)-1-methylpyrazol-5-yl]-3-(hydroxymethyl)piperazine-1-carboxylate;4-[2-[[(2R)-2-cyclohexyl-2-(diaminomethylideneamino)acetyl]amino]acetyl]-1-[3-(2,3-dichlorophenyl)-1-methylpyrazol-5-yl]piperazine-2-carboxylic acid;1-[3-(2,3-dichlorophenyl)-1-methylpyrazol-5-yl]-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid?

The InChIKey is IRTPGALLPCDFQA-IWSXYGJGSA-N. The full InChI is InChI=1S/C26H34Cl2N8O4.C20H24Cl2N4O4.C20H26Cl2N4O3/c1-34-20(12-18(33-34)16-8-5-9-17(27)22(16)28)36-11-10-35(14-19(36)25(39)40)21(37)13-31-24(38)23(32-26(29)30)15-6-3-2-4-7-15;1-20(2,3)30-19(29)25-8-9-26(15(11-25)18(27)28)16-10-14(23-24(16)4)12-6-5-7-13(21)17(12)22;1-20(2,3)29-19(28)25-8-9-26(13(11-25)12-27)17-10-16(23-24(17)4)14-6-5-7-15(21)18(14)22/h5,8-9,12,15,19,23H,2-4,6-7,10-11,13-14H2,1H3,(H,31,38)(H,39,40)(H4,29,30,32);5-7,10,15H,8-9,11H2,1-4H3,(H,27,28);5-7,10,13,27H,8-9,11-12H2,1-4H3/t19?,23-;;/m1../s1.

What are the key properties of tert-butyl 4-[3-(2,3-dichlorophenyl)-1-methylpyrazol-5-yl]-3-(hydroxymethyl)piperazine-1-carboxylate;4-[2-[[(2R)-2-cyclohexyl-2-(diaminomethylideneamino)acetyl]amino]acetyl]-1-[3-(2,3-dichlorophenyl)-1-methylpyrazol-5-yl]piperazine-2-carboxylic acid;1-[3-(2,3-dichlorophenyl)-1-methylpyrazol-5-yl]-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid?

tert-butyl 4-[3-(2,3-dichlorophenyl)-1-methylpyrazol-5-yl]-3-(hydroxymethyl)piperazine-1-carboxylate;4-[2-[[(2R)-2-cyclohexyl-2-(diaminomethylideneamino)acetyl]amino]acetyl]-1-[3-(2,3-dichlorophenyl)-1-methylpyrazol-5-yl]piperazine-2-carboxylic acid;1-[3-(2,3-dichlorophenyl)-1-methylpyrazol-5-yl]-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid has a molecular weight of 1490.22 g/mol, XLogP of 9.55, 14 rotatable bonds, 6 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[3-(2,3-dichlorophenyl)-1-methylpyrazol-5-yl]-3-(hydroxymethyl)piperazine-1-carboxylate;4-[2-[[(2R)-2-cyclohexyl-2-(diaminomethylideneamino)acetyl]amino]acetyl]-1-[3-(2,3-dichlorophenyl)-1-methylpyrazol-5-yl]piperazine-2-carboxylic acid;1-[3-(2,3-dichlorophenyl)-1-methylpyrazol-5-yl]-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid is sourced from PubChem (CID 158786654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).