1-amino-2-methylpropan-2-ol;1-(4-bromophenyl)propan-2-one;ethyl 5-(4-bromophenyl)-2,4-dioxopentanoate;ethyl 4-[(4-bromophenyl)methyl]pyrrolo[1,2-b]pyridazine-2-carboxylate;ethyl 4-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]pyrrolo[1,2-b]pyridazine-2-carboxylate;N-(2-hydroxy-2-methylpropyl)-4-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]pyrrolo[1,2-b]pyridazine-2-carboxamide;4-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]pyrrolo[1,2-b]pyridazine-2-carboxylic acid;pyrrol-1-amine

C110H115Br3N18O14 — CID 163587056

About 1-amino-2-methylpropan-2-ol;1-(4-bromophenyl)propan-2-one;ethyl 5-(4-bromophenyl)-2,4-dioxopentanoate;ethyl 4-[(4-bromophenyl)methyl]pyrrolo[1,2-b]pyridazine-2-carboxylate;ethyl 4-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]pyrrolo[1,2-b]pyridazine-2-carboxylate;N-(2-hydroxy-2-methylpropyl)-4-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]pyrrolo[1,2-b]pyridazine-2-carboxamide;4-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]pyrrolo[1,2-b]pyridazine-2-carboxylic acid;pyrrol-1-amine

1-amino-2-methylpropan-2-ol;1-(4-bromophenyl)propan-2-one;ethyl 5-(4-bromophenyl)-2,4-dioxopentanoate;ethyl 4-[(4-bromophenyl)methyl]pyrrolo[1,2-b]pyridazine-2-carboxylate;ethyl 4-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]pyrrolo[1,2-b]pyridazine-2-carboxylate;N-(2-hydroxy-2-methylpropyl)-4-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]pyrrolo[1,2-b]pyridazine-2-carboxamide;4-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]pyrrolo[1,2-b]pyridazine-2-carboxylic acid;pyrrol-1-amine (PubChem CID 163587056) has the molecular formula C110H115Br3N18O14 and a molecular weight of 2152.95 g/mol. Its IUPAC name is 1-amino-2-methylpropan-2-ol;1-(4-bromophenyl)propan-2-one;ethyl 5-(4-bromophenyl)-2,4-dioxopentanoate;ethyl 4-[(4-bromophenyl)methyl]pyrrolo[1,2-b]pyridazine-2-carboxylate;ethyl 4-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]pyrrolo[1,2-b]pyridazine-2-carboxylate;N-(2-hydroxy-2-methylpropyl)-4-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]pyrrolo[1,2-b]pyridazine-2-carboxamide;4-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]pyrrolo[1,2-b]pyridazine-2-carboxylic acid;pyrrol-1-amine.

Molecular Properties

• Compound Name: 1-amino-2-methylpropan-2-ol;1-(4-bromophenyl)propan-2-one;ethyl 5-(4-bromophenyl)-2,4-dioxopentanoate;ethyl 4-[(4-bromophenyl)methyl]pyrrolo[1,2-b]pyridazine-2-carboxylate;ethyl 4-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]pyrrolo[1,2-b]pyridazine-2-carboxylate;N-(2-hydroxy-2-methylpropyl)-4-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]pyrrolo[1,2-b]pyridazine-2-carboxamide;4-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]pyrrolo[1,2-b]pyridazine-2-carboxylic acid;pyrrol-1-amine
• PubChem CID: 163587056
• Molecular Formula: C110H115Br3N18O14
• Molecular Weight: 2152.95 g/mol
• Exact Mass: 2148.64
• IUPAC Name: 1-amino-2-methylpropan-2-ol;1-(4-bromophenyl)propan-2-one;ethyl 5-(4-bromophenyl)-2,4-dioxopentanoate;ethyl 4-[(4-bromophenyl)methyl]pyrrolo[1,2-b]pyridazine-2-carboxylate;ethyl 4-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]pyrrolo[1,2-b]pyridazine-2-carboxylate;N-(2-hydroxy-2-methylpropyl)-4-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]pyrrolo[1,2-b]pyridazine-2-carboxamide;4-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]pyrrolo[1,2-b]pyridazine-2-carboxylic acid;pyrrol-1-amine
• SMILES: CC(=O)Cc1ccc(Br)cc1.CC(C)(O)CN.CCOC(=O)C(=O)CC(=O)Cc1ccc(Br)cc1.CCOC(=O)c1cc(Cc2ccc(-c3cnn(C)c3)cc2)c2cccn2n1.CCOC(=O)c1cc(Cc2ccc(Br)cc2)c2cccn2n1.Cn1cc(-c2ccc(Cc3cc(C(=O)NCC(C)(C)O)nn4cccc34)cc2)cn1.Cn1cc(-c2ccc(Cc3cc(C(=O)O)nn4cccc34)cc2)cn1.Nn1cccc1
• InChI: InChI=1S/C23H25N5O2.C21H20N4O2.C19H16N4O2.C17H15BrN2O2.C13H13BrO4.C9H9BrO.C4H6N2.C4H11NO/c1-23(2,30)15-24-22(29)20-12-18(21-5-4-10-28(21)26-20)11-16-6-8-17(9-7-16)19-13-25-27(3)14-19;1-3-27-21(26)19-12-17(20-5-4-10-25(20)23-19)11-15-6-8-16(9-7-15)18-13-22-24(2)14-18;1-22-12-16(11-20-22)14-6-4-13(5-7-14)9-15-10-17(19(24)25)21-23-8-2-3-18(15)23;1-2-22-17(21)15-11-13(16-4-3-9-20(16)19-15)10-12-5-7-14(18)8-6-12;1-2-18-13(17)12(16)8-11(15)7-9-3-5-10(14)6-4-9;1-7(11)6-8-2-4-9(10)5-3-8;5-6-3-1-2-4-6;1-4(2,6)3-5/h4-10,12-14,30H,11,15H2,1-3H3,(H,24,29);4-10,12-14H,3,11H2,1-2H3;2-8,10-12H,9H2,1H3,(H,24,25);3-9,11H,2,10H2,1H3;3-6H,2,7-8H2,1H3;2-5H,6H2,1H3;1-4H,5H2;6H,3,5H2,1-2H3
• InChIKey: GMJCQEVDASLSER-UHFFFAOYSA-N
• XLogP: 17.80
• TPSA: 416.60 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 30
• Rotatable Bonds: 28
• Heavy Atoms: 145
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2152.95
LogP ≤ 5	17.80
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	30

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-amino-2-methylpropan-2-ol;1-(4-bromophenyl)propan-2-one;ethyl 5-(4-bromophenyl)-2,4-dioxopentanoate;ethyl 4-[(4-bromophenyl)methyl]pyrrolo[1,2-b]pyridazine-2-carboxylate;ethyl 4-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]pyrrolo[1,2-b]pyridazine-2-carboxylate;N-(2-hydroxy-2-methylpropyl)-4-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]pyrrolo[1,2-b]pyridazine-2-carboxamide;4-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]pyrrolo[1,2-b]pyridazine-2-carboxylic acid;pyrrol-1-amine?

The IUPAC name of 1-amino-2-methylpropan-2-ol;1-(4-bromophenyl)propan-2-one;ethyl 5-(4-bromophenyl)-2,4-dioxopentanoate;ethyl 4-[(4-bromophenyl)methyl]pyrrolo[1,2-b]pyridazine-2-carboxylate;ethyl 4-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]pyrrolo[1,2-b]pyridazine-2-carboxylate;N-(2-hydroxy-2-methylpropyl)-4-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]pyrrolo[1,2-b]pyridazine-2-carboxamide;4-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]pyrrolo[1,2-b]pyridazine-2-carboxylic acid;pyrrol-1-amine (CID 163587056) is 1-amino-2-methylpropan-2-ol;1-(4-bromophenyl)propan-2-one;ethyl 5-(4-bromophenyl)-2,4-dioxopentanoate;ethyl 4-[(4-bromophenyl)methyl]pyrrolo[1,2-b]pyridazine-2-carboxylate;ethyl 4-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]pyrrolo[1,2-b]pyridazine-2-carboxylate;N-(2-hydroxy-2-methylpropyl)-4-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]pyrrolo[1,2-b]pyridazine-2-carboxamide;4-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]pyrrolo[1,2-b]pyridazine-2-carboxylic acid;pyrrol-1-amine.

What is the SMILES notation for 1-amino-2-methylpropan-2-ol;1-(4-bromophenyl)propan-2-one;ethyl 5-(4-bromophenyl)-2,4-dioxopentanoate;ethyl 4-[(4-bromophenyl)methyl]pyrrolo[1,2-b]pyridazine-2-carboxylate;ethyl 4-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]pyrrolo[1,2-b]pyridazine-2-carboxylate;N-(2-hydroxy-2-methylpropyl)-4-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]pyrrolo[1,2-b]pyridazine-2-carboxamide;4-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]pyrrolo[1,2-b]pyridazine-2-carboxylic acid;pyrrol-1-amine?

The canonical SMILES for 1-amino-2-methylpropan-2-ol;1-(4-bromophenyl)propan-2-one;ethyl 5-(4-bromophenyl)-2,4-dioxopentanoate;ethyl 4-[(4-bromophenyl)methyl]pyrrolo[1,2-b]pyridazine-2-carboxylate;ethyl 4-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]pyrrolo[1,2-b]pyridazine-2-carboxylate;N-(2-hydroxy-2-methylpropyl)-4-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]pyrrolo[1,2-b]pyridazine-2-carboxamide;4-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]pyrrolo[1,2-b]pyridazine-2-carboxylic acid;pyrrol-1-amine is CC(=O)Cc1ccc(Br)cc1.CC(C)(O)CN.CCOC(=O)C(=O)CC(=O)Cc1ccc(Br)cc1.CCOC(=O)c1cc(Cc2ccc(-c3cnn(C)c3)cc2)c2cccn2n1.CCOC(=O)c1cc(Cc2ccc(Br)cc2)c2cccn2n1.Cn1cc(-c2ccc(Cc3cc(C(=O)NCC(C)(C)O)nn4cccc34)cc2)cn1.Cn1cc(-c2ccc(Cc3cc(C(=O)O)nn4cccc34)cc2)cn1.Nn1cccc1.

What is the InChIKey of 1-amino-2-methylpropan-2-ol;1-(4-bromophenyl)propan-2-one;ethyl 5-(4-bromophenyl)-2,4-dioxopentanoate;ethyl 4-[(4-bromophenyl)methyl]pyrrolo[1,2-b]pyridazine-2-carboxylate;ethyl 4-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]pyrrolo[1,2-b]pyridazine-2-carboxylate;N-(2-hydroxy-2-methylpropyl)-4-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]pyrrolo[1,2-b]pyridazine-2-carboxamide;4-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]pyrrolo[1,2-b]pyridazine-2-carboxylic acid;pyrrol-1-amine?

The InChIKey is GMJCQEVDASLSER-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N5O2.C21H20N4O2.C19H16N4O2.C17H15BrN2O2.C13H13BrO4.C9H9BrO.C4H6N2.C4H11NO/c1-23(2,30)15-24-22(29)20-12-18(21-5-4-10-28(21)26-20)11-16-6-8-17(9-7-16)19-13-25-27(3)14-19;1-3-27-21(26)19-12-17(20-5-4-10-25(20)23-19)11-15-6-8-16(9-7-15)18-13-22-24(2)14-18;1-22-12-16(11-20-22)14-6-4-13(5-7-14)9-15-10-17(19(24)25)21-23-8-2-3-18(15)23;1-2-22-17(21)15-11-13(16-4-3-9-20(16)19-15)10-12-5-7-14(18)8-6-12;1-2-18-13(17)12(16)8-11(15)7-9-3-5-10(14)6-4-9;1-7(11)6-8-2-4-9(10)5-3-8;5-6-3-1-2-4-6;1-4(2,6)3-5/h4-10,12-14,30H,11,15H2,1-3H3,(H,24,29);4-10,12-14H,3,11H2,1-2H3;2-8,10-12H,9H2,1H3,(H,24,25);3-9,11H,2,10H2,1H3;3-6H,2,7-8H2,1H3;2-5H,6H2,1H3;1-4H,5H2;6H,3,5H2,1-2H3.

What are the key properties of 1-amino-2-methylpropan-2-ol;1-(4-bromophenyl)propan-2-one;ethyl 5-(4-bromophenyl)-2,4-dioxopentanoate;ethyl 4-[(4-bromophenyl)methyl]pyrrolo[1,2-b]pyridazine-2-carboxylate;ethyl 4-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]pyrrolo[1,2-b]pyridazine-2-carboxylate;N-(2-hydroxy-2-methylpropyl)-4-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]pyrrolo[1,2-b]pyridazine-2-carboxamide;4-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]pyrrolo[1,2-b]pyridazine-2-carboxylic acid;pyrrol-1-amine?

1-amino-2-methylpropan-2-ol;1-(4-bromophenyl)propan-2-one;ethyl 5-(4-bromophenyl)-2,4-dioxopentanoate;ethyl 4-[(4-bromophenyl)methyl]pyrrolo[1,2-b]pyridazine-2-carboxylate;ethyl 4-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]pyrrolo[1,2-b]pyridazine-2-carboxylate;N-(2-hydroxy-2-methylpropyl)-4-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]pyrrolo[1,2-b]pyridazine-2-carboxamide;4-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]pyrrolo[1,2-b]pyridazine-2-carboxylic acid;pyrrol-1-amine has a molecular weight of 2152.95 g/mol, XLogP of 17.80, 28 rotatable bonds, 6 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for 1-amino-2-methylpropan-2-ol;1-(4-bromophenyl)propan-2-one;ethyl 5-(4-bromophenyl)-2,4-dioxopentanoate;ethyl 4-[(4-bromophenyl)methyl]pyrrolo[1,2-b]pyridazine-2-carboxylate;ethyl 4-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]pyrrolo[1,2-b]pyridazine-2-carboxylate;N-(2-hydroxy-2-methylpropyl)-4-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]pyrrolo[1,2-b]pyridazine-2-carboxamide;4-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]pyrrolo[1,2-b]pyridazine-2-carboxylic acid;pyrrol-1-amine is sourced from PubChem (CID 163587056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).