benzotriazol-1-yl 1-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrole-2-carboxylate;(2-methoxycarbonyl-1-methylimidazol-4-yl)azanium;(5-methoxycarbonyl-1-methylpyrrol-3-yl)azanium;methyl 1-methyl-4-nitroimidazole-2-carboxylate;methyl 1-methyl-4-nitropyrrole-2-carboxylate;1-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]imidazole-2-carboxylic acid;1-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrole-2-carboxylic acid;dichloride

C64H86Cl2N20O24 — CID 159061714

About benzotriazol-1-yl 1-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrole-2-carboxylate;(2-methoxycarbonyl-1-methylimidazol-4-yl)azanium;(5-methoxycarbonyl-1-methylpyrrol-3-yl)azanium;methyl 1-methyl-4-nitroimidazole-2-carboxylate;methyl 1-methyl-4-nitropyrrole-2-carboxylate;1-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]imidazole-2-carboxylic acid;1-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrole-2-carboxylic acid;dichloride

benzotriazol-1-yl 1-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrole-2-carboxylate;(2-methoxycarbonyl-1-methylimidazol-4-yl)azanium;(5-methoxycarbonyl-1-methylpyrrol-3-yl)azanium;methyl 1-methyl-4-nitroimidazole-2-carboxylate;methyl 1-methyl-4-nitropyrrole-2-carboxylate;1-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]imidazole-2-carboxylic acid;1-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrole-2-carboxylic acid;dichloride (PubChem CID 159061714) has the molecular formula C64H86Cl2N20O24 and a molecular weight of 1590.41 g/mol. Its IUPAC name is benzotriazol-1-yl 1-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrole-2-carboxylate;(2-methoxycarbonyl-1-methylimidazol-4-yl)azanium;(5-methoxycarbonyl-1-methylpyrrol-3-yl)azanium;methyl 1-methyl-4-nitroimidazole-2-carboxylate;methyl 1-methyl-4-nitropyrrole-2-carboxylate;1-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]imidazole-2-carboxylic acid;1-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrole-2-carboxylic acid;dichloride.

Molecular Properties

• Compound Name: benzotriazol-1-yl 1-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrole-2-carboxylate;(2-methoxycarbonyl-1-methylimidazol-4-yl)azanium;(5-methoxycarbonyl-1-methylpyrrol-3-yl)azanium;methyl 1-methyl-4-nitroimidazole-2-carboxylate;methyl 1-methyl-4-nitropyrrole-2-carboxylate;1-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]imidazole-2-carboxylic acid;1-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrole-2-carboxylic acid;dichloride
• PubChem CID: 159061714
• Molecular Formula: C64H86Cl2N20O24
• Molecular Weight: 1590.41 g/mol
• Exact Mass: 1588.55
• IUPAC Name: benzotriazol-1-yl 1-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrole-2-carboxylate;(2-methoxycarbonyl-1-methylimidazol-4-yl)azanium;(5-methoxycarbonyl-1-methylpyrrol-3-yl)azanium;methyl 1-methyl-4-nitroimidazole-2-carboxylate;methyl 1-methyl-4-nitropyrrole-2-carboxylate;1-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]imidazole-2-carboxylic acid;1-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrole-2-carboxylic acid;dichloride
• SMILES: COC(=O)c1cc([N+](=O)[O-])cn1C.COC(=O)c1cc([NH3+])cn1C.COC(=O)c1nc([N+](=O)[O-])cn1C.COC(=O)c1nc([NH3+])cn1C.Cn1cc(NC(=O)OC(C)(C)C)cc1C(=O)O.Cn1cc(NC(=O)OC(C)(C)C)cc1C(=O)On1nnc2ccccc21.Cn1cc(NC(=O)OC(C)(C)C)nc1C(=O)O.[Cl-].[Cl-]
• InChI: InChI=1S/C17H19N5O4.C11H16N2O4.C10H15N3O4.C7H8N2O4.C7H10N2O2.C6H7N3O4.C6H9N3O2.2ClH/c1-17(2,3)25-16(24)18-11-9-14(21(4)10-11)15(23)26-22-13-8-6-5-7-12(13)19-20-22;1-11(2,3)17-10(16)12-7-5-8(9(14)15)13(4)6-7;1-10(2,3)17-9(16)12-6-5-13(4)7(11-6)8(14)15;1-8-4-5(9(11)12)3-6(8)7(10)13-2;1-9-4-5(8)3-6(9)7(10)11-2;1-8-3-4(9(11)12)7-5(8)6(10)13-2;1-9-3-4(7)8-5(9)6(10)11-2;;/h5-10H,1-4H3,(H,18,24);5-6H,1-4H3,(H,12,16)(H,14,15);5H,1-4H3,(H,12,16)(H,14,15);3-4H,1-2H3;3-4H,8H2,1-2H3;3H,1-2H3;3H,7H2,1-2H3;2*1H
• InChIKey: AMRFTPDCYCQEEY-UHFFFAOYSA-N
• XLogP: -0.47
• TPSA: 566.54 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 35
• Rotatable Bonds: 13
• Heavy Atoms: 110
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1590.41
LogP ≤ 5	-0.47
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	35

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'ester_of_HOBT', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzotriazol-1-yl 1-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrole-2-carboxylate;(2-methoxycarbonyl-1-methylimidazol-4-yl)azanium;(5-methoxycarbonyl-1-methylpyrrol-3-yl)azanium;methyl 1-methyl-4-nitroimidazole-2-carboxylate;methyl 1-methyl-4-nitropyrrole-2-carboxylate;1-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]imidazole-2-carboxylic acid;1-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrole-2-carboxylic acid;dichloride?

The IUPAC name of benzotriazol-1-yl 1-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrole-2-carboxylate;(2-methoxycarbonyl-1-methylimidazol-4-yl)azanium;(5-methoxycarbonyl-1-methylpyrrol-3-yl)azanium;methyl 1-methyl-4-nitroimidazole-2-carboxylate;methyl 1-methyl-4-nitropyrrole-2-carboxylate;1-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]imidazole-2-carboxylic acid;1-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrole-2-carboxylic acid;dichloride (CID 159061714) is benzotriazol-1-yl 1-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrole-2-carboxylate;(2-methoxycarbonyl-1-methylimidazol-4-yl)azanium;(5-methoxycarbonyl-1-methylpyrrol-3-yl)azanium;methyl 1-methyl-4-nitroimidazole-2-carboxylate;methyl 1-methyl-4-nitropyrrole-2-carboxylate;1-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]imidazole-2-carboxylic acid;1-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrole-2-carboxylic acid;dichloride.

What is the SMILES notation for benzotriazol-1-yl 1-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrole-2-carboxylate;(2-methoxycarbonyl-1-methylimidazol-4-yl)azanium;(5-methoxycarbonyl-1-methylpyrrol-3-yl)azanium;methyl 1-methyl-4-nitroimidazole-2-carboxylate;methyl 1-methyl-4-nitropyrrole-2-carboxylate;1-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]imidazole-2-carboxylic acid;1-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrole-2-carboxylic acid;dichloride?

The canonical SMILES for benzotriazol-1-yl 1-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrole-2-carboxylate;(2-methoxycarbonyl-1-methylimidazol-4-yl)azanium;(5-methoxycarbonyl-1-methylpyrrol-3-yl)azanium;methyl 1-methyl-4-nitroimidazole-2-carboxylate;methyl 1-methyl-4-nitropyrrole-2-carboxylate;1-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]imidazole-2-carboxylic acid;1-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrole-2-carboxylic acid;dichloride is COC(=O)c1cc([N+](=O)[O-])cn1C.COC(=O)c1cc([NH3+])cn1C.COC(=O)c1nc([N+](=O)[O-])cn1C.COC(=O)c1nc([NH3+])cn1C.Cn1cc(NC(=O)OC(C)(C)C)cc1C(=O)O.Cn1cc(NC(=O)OC(C)(C)C)cc1C(=O)On1nnc2ccccc21.Cn1cc(NC(=O)OC(C)(C)C)nc1C(=O)O.[Cl-].[Cl-].

What is the InChIKey of benzotriazol-1-yl 1-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrole-2-carboxylate;(2-methoxycarbonyl-1-methylimidazol-4-yl)azanium;(5-methoxycarbonyl-1-methylpyrrol-3-yl)azanium;methyl 1-methyl-4-nitroimidazole-2-carboxylate;methyl 1-methyl-4-nitropyrrole-2-carboxylate;1-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]imidazole-2-carboxylic acid;1-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrole-2-carboxylic acid;dichloride?

The InChIKey is AMRFTPDCYCQEEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N5O4.C11H16N2O4.C10H15N3O4.C7H8N2O4.C7H10N2O2.C6H7N3O4.C6H9N3O2.2ClH/c1-17(2,3)25-16(24)18-11-9-14(21(4)10-11)15(23)26-22-13-8-6-5-7-12(13)19-20-22;1-11(2,3)17-10(16)12-7-5-8(9(14)15)13(4)6-7;1-10(2,3)17-9(16)12-6-5-13(4)7(11-6)8(14)15;1-8-4-5(9(11)12)3-6(8)7(10)13-2;1-9-4-5(8)3-6(9)7(10)11-2;1-8-3-4(9(11)12)7-5(8)6(10)13-2;1-9-3-4(7)8-5(9)6(10)11-2;;/h5-10H,1-4H3,(H,18,24);5-6H,1-4H3,(H,12,16)(H,14,15);5H,1-4H3,(H,12,16)(H,14,15);3-4H,1-2H3;3-4H,8H2,1-2H3;3H,1-2H3;3H,7H2,1-2H3;2*1H.

What are the key properties of benzotriazol-1-yl 1-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrole-2-carboxylate;(2-methoxycarbonyl-1-methylimidazol-4-yl)azanium;(5-methoxycarbonyl-1-methylpyrrol-3-yl)azanium;methyl 1-methyl-4-nitroimidazole-2-carboxylate;methyl 1-methyl-4-nitropyrrole-2-carboxylate;1-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]imidazole-2-carboxylic acid;1-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrole-2-carboxylic acid;dichloride?

benzotriazol-1-yl 1-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrole-2-carboxylate;(2-methoxycarbonyl-1-methylimidazol-4-yl)azanium;(5-methoxycarbonyl-1-methylpyrrol-3-yl)azanium;methyl 1-methyl-4-nitroimidazole-2-carboxylate;methyl 1-methyl-4-nitropyrrole-2-carboxylate;1-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]imidazole-2-carboxylic acid;1-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrole-2-carboxylic acid;dichloride has a molecular weight of 1590.41 g/mol, XLogP of -0.47, 13 rotatable bonds, 7 hydrogen bond donors, and 35 hydrogen bond acceptors.

Where does this data come from?

All data for benzotriazol-1-yl 1-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrole-2-carboxylate;(2-methoxycarbonyl-1-methylimidazol-4-yl)azanium;(5-methoxycarbonyl-1-methylpyrrol-3-yl)azanium;methyl 1-methyl-4-nitroimidazole-2-carboxylate;methyl 1-methyl-4-nitropyrrole-2-carboxylate;1-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]imidazole-2-carboxylic acid;1-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrole-2-carboxylic acid;dichloride is sourced from PubChem (CID 159061714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).