ethyl 2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]cyclopentene-1-carboxylate;ethyl 2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-1H-pyrrole-3-carboxylate;ethyl 2-[2-(6-imidazol-1-ylpyridazin-3-yl)-2-oxoethyl]cyclohexene-1-carboxylate;2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-4,5-dimethylbenzoic acid;methyl 5-hydroxy-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoate;methyl 4-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]pyridine-3-carboxylate

C97H91N31O19 — CID 162292115

About ethyl 2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]cyclopentene-1-carboxylate;ethyl 2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-1H-pyrrole-3-carboxylate;ethyl 2-[2-(6-imidazol-1-ylpyridazin-3-yl)-2-oxoethyl]cyclohexene-1-carboxylate;2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-4,5-dimethylbenzoic acid;methyl 5-hydroxy-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoate;methyl 4-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]pyridine-3-carboxylate

ethyl 2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]cyclopentene-1-carboxylate;ethyl 2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-1H-pyrrole-3-carboxylate;ethyl 2-[2-(6-imidazol-1-ylpyridazin-3-yl)-2-oxoethyl]cyclohexene-1-carboxylate;2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-4,5-dimethylbenzoic acid;methyl 5-hydroxy-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoate;methyl 4-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]pyridine-3-carboxylate (PubChem CID 162292115) has the molecular formula C97H91N31O19 and a molecular weight of 1994.99 g/mol. Its IUPAC name is ethyl 2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]cyclopentene-1-carboxylate;ethyl 2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-1H-pyrrole-3-carboxylate;ethyl 2-[2-(6-imidazol-1-ylpyridazin-3-yl)-2-oxoethyl]cyclohexene-1-carboxylate;2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-4,5-dimethylbenzoic acid;methyl 5-hydroxy-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoate;methyl 4-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]pyridine-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]cyclopentene-1-carboxylate;ethyl 2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-1H-pyrrole-3-carboxylate;ethyl 2-[2-(6-imidazol-1-ylpyridazin-3-yl)-2-oxoethyl]cyclohexene-1-carboxylate;2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-4,5-dimethylbenzoic acid;methyl 5-hydroxy-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoate;methyl 4-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]pyridine-3-carboxylate
• PubChem CID: 162292115
• Molecular Formula: C97H91N31O19
• Molecular Weight: 1994.99 g/mol
• Exact Mass: 1993.71
• IUPAC Name: ethyl 2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]cyclopentene-1-carboxylate;ethyl 2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-1H-pyrrole-3-carboxylate;ethyl 2-[2-(6-imidazol-1-ylpyridazin-3-yl)-2-oxoethyl]cyclohexene-1-carboxylate;2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-4,5-dimethylbenzoic acid;methyl 5-hydroxy-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoate;methyl 4-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]pyridine-3-carboxylate
• SMILES: CCOC(=O)C1=C(CC(=O)c2ccc(-n3ccnc3)nn2)CCCC1.CCOC(=O)C1=C(NC(=O)c2ccc(-n3ccnc3)nn2)CCC1.CCOC(=O)c1cc[nH]c1NC(=O)c1ccc(-n2ccnc2)nn1.COC(=O)c1cc(O)ccc1NC(=O)c1ccc(-n2ccnc2)nn1.COC(=O)c1cnccc1NC(=O)c1ccc(-n2ccnc2)nn1.Cc1cc(NC(=O)c2ccc(-n3ccnc3)nn2)c(C(=O)O)cc1C
• InChI: InChI=1S/C18H20N4O3.C17H15N5O3.C16H13N5O4.C16H17N5O3.C15H12N6O3.C15H14N6O3/c1-2-25-18(24)14-6-4-3-5-13(14)11-16(23)15-7-8-17(21-20-15)22-10-9-19-12-22;1-10-7-12(17(24)25)14(8-11(10)2)19-16(23)13-3-4-15(21-20-13)22-6-5-18-9-22;1-25-16(24)11-8-10(22)2-3-12(11)18-15(23)13-4-5-14(20-19-13)21-7-6-17-9-21;1-2-24-16(23)11-4-3-5-12(11)18-15(22)13-6-7-14(20-19-13)21-9-8-17-10-21;1-24-15(23)10-8-16-5-4-11(10)18-14(22)12-2-3-13(20-19-12)21-7-6-17-9-21;1-2-24-15(23)10-5-6-17-13(10)18-14(22)11-3-4-12(20-19-11)21-8-7-16-9-21/h7-10,12H,2-6,11H2,1H3;3-9H,1-2H3,(H,19,23)(H,24,25);2-9,22H,1H3,(H,18,23);6-10H,2-5H2,1H3,(H,18,22);2-9H,1H3,(H,16,18,22);3-9,17H,2H2,1H3,(H,18,22)
• InChIKey: RPHAOESWBLVUCA-UHFFFAOYSA-N
• XLogP: 10.21
• TPSA: 641.88 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 43
• Rotatable Bonds: 28
• Heavy Atoms: 147
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1994.99
LogP ≤ 5	10.21
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	43

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]cyclopentene-1-carboxylate;ethyl 2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-1H-pyrrole-3-carboxylate;ethyl 2-[2-(6-imidazol-1-ylpyridazin-3-yl)-2-oxoethyl]cyclohexene-1-carboxylate;2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-4,5-dimethylbenzoic acid;methyl 5-hydroxy-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoate;methyl 4-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]pyridine-3-carboxylate?

The IUPAC name of ethyl 2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]cyclopentene-1-carboxylate;ethyl 2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-1H-pyrrole-3-carboxylate;ethyl 2-[2-(6-imidazol-1-ylpyridazin-3-yl)-2-oxoethyl]cyclohexene-1-carboxylate;2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-4,5-dimethylbenzoic acid;methyl 5-hydroxy-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoate;methyl 4-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]pyridine-3-carboxylate (CID 162292115) is ethyl 2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]cyclopentene-1-carboxylate;ethyl 2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-1H-pyrrole-3-carboxylate;ethyl 2-[2-(6-imidazol-1-ylpyridazin-3-yl)-2-oxoethyl]cyclohexene-1-carboxylate;2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-4,5-dimethylbenzoic acid;methyl 5-hydroxy-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoate;methyl 4-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]pyridine-3-carboxylate.

What is the SMILES notation for ethyl 2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]cyclopentene-1-carboxylate;ethyl 2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-1H-pyrrole-3-carboxylate;ethyl 2-[2-(6-imidazol-1-ylpyridazin-3-yl)-2-oxoethyl]cyclohexene-1-carboxylate;2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-4,5-dimethylbenzoic acid;methyl 5-hydroxy-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoate;methyl 4-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]pyridine-3-carboxylate?

The canonical SMILES for ethyl 2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]cyclopentene-1-carboxylate;ethyl 2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-1H-pyrrole-3-carboxylate;ethyl 2-[2-(6-imidazol-1-ylpyridazin-3-yl)-2-oxoethyl]cyclohexene-1-carboxylate;2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-4,5-dimethylbenzoic acid;methyl 5-hydroxy-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoate;methyl 4-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]pyridine-3-carboxylate is CCOC(=O)C1=C(CC(=O)c2ccc(-n3ccnc3)nn2)CCCC1.CCOC(=O)C1=C(NC(=O)c2ccc(-n3ccnc3)nn2)CCC1.CCOC(=O)c1cc[nH]c1NC(=O)c1ccc(-n2ccnc2)nn1.COC(=O)c1cc(O)ccc1NC(=O)c1ccc(-n2ccnc2)nn1.COC(=O)c1cnccc1NC(=O)c1ccc(-n2ccnc2)nn1.Cc1cc(NC(=O)c2ccc(-n3ccnc3)nn2)c(C(=O)O)cc1C.

What is the InChIKey of ethyl 2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]cyclopentene-1-carboxylate;ethyl 2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-1H-pyrrole-3-carboxylate;ethyl 2-[2-(6-imidazol-1-ylpyridazin-3-yl)-2-oxoethyl]cyclohexene-1-carboxylate;2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-4,5-dimethylbenzoic acid;methyl 5-hydroxy-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoate;methyl 4-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]pyridine-3-carboxylate?

The InChIKey is RPHAOESWBLVUCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4O3.C17H15N5O3.C16H13N5O4.C16H17N5O3.C15H12N6O3.C15H14N6O3/c1-2-25-18(24)14-6-4-3-5-13(14)11-16(23)15-7-8-17(21-20-15)22-10-9-19-12-22;1-10-7-12(17(24)25)14(8-11(10)2)19-16(23)13-3-4-15(21-20-13)22-6-5-18-9-22;1-25-16(24)11-8-10(22)2-3-12(11)18-15(23)13-4-5-14(20-19-13)21-7-6-17-9-21;1-2-24-16(23)11-4-3-5-12(11)18-15(22)13-6-7-14(20-19-13)21-9-8-17-10-21;1-24-15(23)10-8-16-5-4-11(10)18-14(22)12-2-3-13(20-19-12)21-7-6-17-9-21;1-2-24-15(23)10-5-6-17-13(10)18-14(22)11-3-4-12(20-19-11)21-8-7-16-9-21/h7-10,12H,2-6,11H2,1H3;3-9H,1-2H3,(H,19,23)(H,24,25);2-9,22H,1H3,(H,18,23);6-10H,2-5H2,1H3,(H,18,22);2-9H,1H3,(H,16,18,22);3-9,17H,2H2,1H3,(H,18,22).

What are the key properties of ethyl 2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]cyclopentene-1-carboxylate;ethyl 2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-1H-pyrrole-3-carboxylate;ethyl 2-[2-(6-imidazol-1-ylpyridazin-3-yl)-2-oxoethyl]cyclohexene-1-carboxylate;2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-4,5-dimethylbenzoic acid;methyl 5-hydroxy-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoate;methyl 4-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]pyridine-3-carboxylate?

ethyl 2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]cyclopentene-1-carboxylate;ethyl 2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-1H-pyrrole-3-carboxylate;ethyl 2-[2-(6-imidazol-1-ylpyridazin-3-yl)-2-oxoethyl]cyclohexene-1-carboxylate;2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-4,5-dimethylbenzoic acid;methyl 5-hydroxy-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoate;methyl 4-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]pyridine-3-carboxylate has a molecular weight of 1994.99 g/mol, XLogP of 10.21, 28 rotatable bonds, 8 hydrogen bond donors, and 43 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]cyclopentene-1-carboxylate;ethyl 2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-1H-pyrrole-3-carboxylate;ethyl 2-[2-(6-imidazol-1-ylpyridazin-3-yl)-2-oxoethyl]cyclohexene-1-carboxylate;2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-4,5-dimethylbenzoic acid;methyl 5-hydroxy-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoate;methyl 4-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]pyridine-3-carboxylate is sourced from PubChem (CID 162292115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).