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

C72H99Cl6N19O10 — CID 159588915

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

tert-butyl 4-[3-(2,3-dichlorophenyl)-1-methylpyrazol-5-yl]-3-(dimethylcarbamoyl)piperazine-1-carboxylate;4-[2-[[(2R)-2-cyclohexyl-2-(diaminomethylideneamino)acetyl]amino]acetyl]-1-[3-(2,3-dichlorophenyl)-1-methylpyrazol-5-yl]-N,N-dimethylpiperazine-2-carboxamide;1-[3-(2,3-dichlorophenyl)-1-methylpyrazol-5-yl]-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid;N-methylmethanamine (PubChem CID 159588915) has the molecular formula C72H99Cl6N19O10 and a molecular weight of 1603.42 g/mol. Its IUPAC name is tert-butyl 4-[3-(2,3-dichlorophenyl)-1-methylpyrazol-5-yl]-3-(dimethylcarbamoyl)piperazine-1-carboxylate;4-[2-[[(2R)-2-cyclohexyl-2-(diaminomethylideneamino)acetyl]amino]acetyl]-1-[3-(2,3-dichlorophenyl)-1-methylpyrazol-5-yl]-N,N-dimethylpiperazine-2-carboxamide;1-[3-(2,3-dichlorophenyl)-1-methylpyrazol-5-yl]-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid;N-methylmethanamine.

Molecular Properties

• Compound Name: tert-butyl 4-[3-(2,3-dichlorophenyl)-1-methylpyrazol-5-yl]-3-(dimethylcarbamoyl)piperazine-1-carboxylate;4-[2-[[(2R)-2-cyclohexyl-2-(diaminomethylideneamino)acetyl]amino]acetyl]-1-[3-(2,3-dichlorophenyl)-1-methylpyrazol-5-yl]-N,N-dimethylpiperazine-2-carboxamide;1-[3-(2,3-dichlorophenyl)-1-methylpyrazol-5-yl]-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid;N-methylmethanamine
• PubChem CID: 159588915
• Molecular Formula: C72H99Cl6N19O10
• Molecular Weight: 1603.42 g/mol
• Exact Mass: 1599.60
• IUPAC Name: tert-butyl 4-[3-(2,3-dichlorophenyl)-1-methylpyrazol-5-yl]-3-(dimethylcarbamoyl)piperazine-1-carboxylate;4-[2-[[(2R)-2-cyclohexyl-2-(diaminomethylideneamino)acetyl]amino]acetyl]-1-[3-(2,3-dichlorophenyl)-1-methylpyrazol-5-yl]-N,N-dimethylpiperazine-2-carboxamide;1-[3-(2,3-dichlorophenyl)-1-methylpyrazol-5-yl]-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid;N-methylmethanamine
• SMILES: CN(C)C(=O)C1CN(C(=O)CNC(=O)[C@H](N=C(N)N)C2CCCCC2)CCN1c1cc(-c2cccc(Cl)c2Cl)nn1C.CN(C)C(=O)C1CN(C(=O)OC(C)(C)C)CCN1c1cc(-c2cccc(Cl)c2Cl)nn1C.CNC.Cn1nc(-c2cccc(Cl)c2Cl)cc1N1CCN(C(=O)OC(C)(C)C)CC1C(=O)O
• InChI: InChI=1S/C28H39Cl2N9O3.C22H29Cl2N5O3.C20H24Cl2N4O4.C2H7N/c1-36(2)27(42)21-16-38(23(40)15-33-26(41)25(34-28(31)32)17-8-5-4-6-9-17)12-13-39(21)22-14-20(35-37(22)3)18-10-7-11-19(29)24(18)30;1-22(2,3)32-21(31)28-10-11-29(17(13-28)20(30)26(4)5)18-12-16(25-27(18)6)14-8-7-9-15(23)19(14)24;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;1-3-2/h7,10-11,14,17,21,25H,4-6,8-9,12-13,15-16H2,1-3H3,(H,33,41)(H4,31,32,34);7-9,12,17H,10-11,13H2,1-6H3;5-7,10,15H,8-9,11H2,1-4H3,(H,27,28);3H,1-2H3/t21?,25-;;;/m1.../s1
• InChIKey: MJZFWVFTAYJZBU-JGKYSKKXSA-N
• XLogP: 9.49
• TPSA: 326.02 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 20
• Rotatable Bonds: 14
• Heavy Atoms: 107
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1603.42
LogP ≤ 5	9.49
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	20

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-(dimethylcarbamoyl)piperazine-1-carboxylate;4-[2-[[(2R)-2-cyclohexyl-2-(diaminomethylideneamino)acetyl]amino]acetyl]-1-[3-(2,3-dichlorophenyl)-1-methylpyrazol-5-yl]-N,N-dimethylpiperazine-2-carboxamide;1-[3-(2,3-dichlorophenyl)-1-methylpyrazol-5-yl]-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid;N-methylmethanamine?

The IUPAC name of tert-butyl 4-[3-(2,3-dichlorophenyl)-1-methylpyrazol-5-yl]-3-(dimethylcarbamoyl)piperazine-1-carboxylate;4-[2-[[(2R)-2-cyclohexyl-2-(diaminomethylideneamino)acetyl]amino]acetyl]-1-[3-(2,3-dichlorophenyl)-1-methylpyrazol-5-yl]-N,N-dimethylpiperazine-2-carboxamide;1-[3-(2,3-dichlorophenyl)-1-methylpyrazol-5-yl]-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid;N-methylmethanamine (CID 159588915) is tert-butyl 4-[3-(2,3-dichlorophenyl)-1-methylpyrazol-5-yl]-3-(dimethylcarbamoyl)piperazine-1-carboxylate;4-[2-[[(2R)-2-cyclohexyl-2-(diaminomethylideneamino)acetyl]amino]acetyl]-1-[3-(2,3-dichlorophenyl)-1-methylpyrazol-5-yl]-N,N-dimethylpiperazine-2-carboxamide;1-[3-(2,3-dichlorophenyl)-1-methylpyrazol-5-yl]-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid;N-methylmethanamine.

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

The canonical SMILES for tert-butyl 4-[3-(2,3-dichlorophenyl)-1-methylpyrazol-5-yl]-3-(dimethylcarbamoyl)piperazine-1-carboxylate;4-[2-[[(2R)-2-cyclohexyl-2-(diaminomethylideneamino)acetyl]amino]acetyl]-1-[3-(2,3-dichlorophenyl)-1-methylpyrazol-5-yl]-N,N-dimethylpiperazine-2-carboxamide;1-[3-(2,3-dichlorophenyl)-1-methylpyrazol-5-yl]-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid;N-methylmethanamine is CN(C)C(=O)C1CN(C(=O)CNC(=O)[C@H](N=C(N)N)C2CCCCC2)CCN1c1cc(-c2cccc(Cl)c2Cl)nn1C.CN(C)C(=O)C1CN(C(=O)OC(C)(C)C)CCN1c1cc(-c2cccc(Cl)c2Cl)nn1C.CNC.Cn1nc(-c2cccc(Cl)c2Cl)cc1N1CCN(C(=O)OC(C)(C)C)CC1C(=O)O.

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

The InChIKey is MJZFWVFTAYJZBU-JGKYSKKXSA-N. The full InChI is InChI=1S/C28H39Cl2N9O3.C22H29Cl2N5O3.C20H24Cl2N4O4.C2H7N/c1-36(2)27(42)21-16-38(23(40)15-33-26(41)25(34-28(31)32)17-8-5-4-6-9-17)12-13-39(21)22-14-20(35-37(22)3)18-10-7-11-19(29)24(18)30;1-22(2,3)32-21(31)28-10-11-29(17(13-28)20(30)26(4)5)18-12-16(25-27(18)6)14-8-7-9-15(23)19(14)24;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;1-3-2/h7,10-11,14,17,21,25H,4-6,8-9,12-13,15-16H2,1-3H3,(H,33,41)(H4,31,32,34);7-9,12,17H,10-11,13H2,1-6H3;5-7,10,15H,8-9,11H2,1-4H3,(H,27,28);3H,1-2H3/t21?,25-;;;/m1.../s1.

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

tert-butyl 4-[3-(2,3-dichlorophenyl)-1-methylpyrazol-5-yl]-3-(dimethylcarbamoyl)piperazine-1-carboxylate;4-[2-[[(2R)-2-cyclohexyl-2-(diaminomethylideneamino)acetyl]amino]acetyl]-1-[3-(2,3-dichlorophenyl)-1-methylpyrazol-5-yl]-N,N-dimethylpiperazine-2-carboxamide;1-[3-(2,3-dichlorophenyl)-1-methylpyrazol-5-yl]-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid;N-methylmethanamine has a molecular weight of 1603.42 g/mol, XLogP of 9.49, 14 rotatable bonds, 5 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[3-(2,3-dichlorophenyl)-1-methylpyrazol-5-yl]-3-(dimethylcarbamoyl)piperazine-1-carboxylate;4-[2-[[(2R)-2-cyclohexyl-2-(diaminomethylideneamino)acetyl]amino]acetyl]-1-[3-(2,3-dichlorophenyl)-1-methylpyrazol-5-yl]-N,N-dimethylpiperazine-2-carboxamide;1-[3-(2,3-dichlorophenyl)-1-methylpyrazol-5-yl]-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid;N-methylmethanamine is sourced from PubChem (CID 159588915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).