6-chloro-3-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-5-[(E)-prop-1-enyl]pyridine-2-carboxylic acid;4,5-dichloro-2-[[6-(1H-pyrazol-4-yl)pyridazine-3-carbonyl]amino]benzoic acid;1-ethoxycarbonyloxyethyl 6-chloro-5-ethynyl-3-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]pyridine-2-carboxylate

C53H39Cl4N17O12 — CID 167654283

About 6-chloro-3-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-5-[(E)-prop-1-enyl]pyridine-2-carboxylic acid;4,5-dichloro-2-[[6-(1H-pyrazol-4-yl)pyridazine-3-carbonyl]amino]benzoic acid;1-ethoxycarbonyloxyethyl 6-chloro-5-ethynyl-3-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]pyridine-2-carboxylate

6-chloro-3-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-5-[(E)-prop-1-enyl]pyridine-2-carboxylic acid;4,5-dichloro-2-[[6-(1H-pyrazol-4-yl)pyridazine-3-carbonyl]amino]benzoic acid;1-ethoxycarbonyloxyethyl 6-chloro-5-ethynyl-3-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]pyridine-2-carboxylate (PubChem CID 167654283) has the molecular formula C53H39Cl4N17O12 and a molecular weight of 1247.81 g/mol. Its IUPAC name is 6-chloro-3-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-5-[(E)-prop-1-enyl]pyridine-2-carboxylic acid;4,5-dichloro-2-[[6-(1H-pyrazol-4-yl)pyridazine-3-carbonyl]amino]benzoic acid;1-ethoxycarbonyloxyethyl 6-chloro-5-ethynyl-3-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]pyridine-2-carboxylate.

Molecular Properties

• Compound Name: 6-chloro-3-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-5-[(E)-prop-1-enyl]pyridine-2-carboxylic acid;4,5-dichloro-2-[[6-(1H-pyrazol-4-yl)pyridazine-3-carbonyl]amino]benzoic acid;1-ethoxycarbonyloxyethyl 6-chloro-5-ethynyl-3-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]pyridine-2-carboxylate
• PubChem CID: 167654283
• Molecular Formula: C53H39Cl4N17O12
• Molecular Weight: 1247.81 g/mol
• Exact Mass: 1245.17
• IUPAC Name: 6-chloro-3-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-5-[(E)-prop-1-enyl]pyridine-2-carboxylic acid;4,5-dichloro-2-[[6-(1H-pyrazol-4-yl)pyridazine-3-carbonyl]amino]benzoic acid;1-ethoxycarbonyloxyethyl 6-chloro-5-ethynyl-3-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]pyridine-2-carboxylate
• SMILES: C#Cc1cc(NC(=O)c2ccc(-n3ccnc3)nn2)c(C(=O)OC(C)OC(=O)OCC)nc1Cl.C/C=C/c1cc(NC(=O)c2ccc(-n3ccnc3)nn2)c(C(=O)O)nc1Cl.O=C(Nc1cc(Cl)c(Cl)cc1C(=O)O)c1ccc(-c2cn[nH]c2)nn1
• InChI: InChI=1S/C21H17ClN6O6.C17H13ClN6O3.C15H9Cl2N5O3/c1-4-13-10-15(17(25-18(13)22)20(30)33-12(3)34-21(31)32-5-2)24-19(29)14-6-7-16(27-26-14)28-9-8-23-11-28;1-2-3-10-8-12(14(17(26)27)21-15(10)18)20-16(25)11-4-5-13(23-22-11)24-7-6-19-9-24;16-9-3-8(15(24)25)13(4-10(9)17)20-14(23)12-2-1-11(21-22-12)7-5-18-19-6-7/h1,6-12H,5H2,2-3H3,(H,24,29);2-9H,1H3,(H,20,25)(H,26,27);1-6H,(H,18,19)(H,20,23)(H,24,25)/b;3-2+
• InChIKey: RAIKSIIJMXELND-VQSZBRBVSA-N
• XLogP: 8.44
• TPSA: 391.17 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 23
• Rotatable Bonds: 16
• Heavy Atoms: 86
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1247.81
LogP ≤ 5	8.44
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-chloro-3-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-5-[(E)-prop-1-enyl]pyridine-2-carboxylic acid;4,5-dichloro-2-[[6-(1H-pyrazol-4-yl)pyridazine-3-carbonyl]amino]benzoic acid;1-ethoxycarbonyloxyethyl 6-chloro-5-ethynyl-3-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]pyridine-2-carboxylate?

The IUPAC name of 6-chloro-3-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-5-[(E)-prop-1-enyl]pyridine-2-carboxylic acid;4,5-dichloro-2-[[6-(1H-pyrazol-4-yl)pyridazine-3-carbonyl]amino]benzoic acid;1-ethoxycarbonyloxyethyl 6-chloro-5-ethynyl-3-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]pyridine-2-carboxylate (CID 167654283) is 6-chloro-3-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-5-[(E)-prop-1-enyl]pyridine-2-carboxylic acid;4,5-dichloro-2-[[6-(1H-pyrazol-4-yl)pyridazine-3-carbonyl]amino]benzoic acid;1-ethoxycarbonyloxyethyl 6-chloro-5-ethynyl-3-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]pyridine-2-carboxylate.

What is the SMILES notation for 6-chloro-3-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-5-[(E)-prop-1-enyl]pyridine-2-carboxylic acid;4,5-dichloro-2-[[6-(1H-pyrazol-4-yl)pyridazine-3-carbonyl]amino]benzoic acid;1-ethoxycarbonyloxyethyl 6-chloro-5-ethynyl-3-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]pyridine-2-carboxylate?

The canonical SMILES for 6-chloro-3-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-5-[(E)-prop-1-enyl]pyridine-2-carboxylic acid;4,5-dichloro-2-[[6-(1H-pyrazol-4-yl)pyridazine-3-carbonyl]amino]benzoic acid;1-ethoxycarbonyloxyethyl 6-chloro-5-ethynyl-3-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]pyridine-2-carboxylate is C#Cc1cc(NC(=O)c2ccc(-n3ccnc3)nn2)c(C(=O)OC(C)OC(=O)OCC)nc1Cl.C/C=C/c1cc(NC(=O)c2ccc(-n3ccnc3)nn2)c(C(=O)O)nc1Cl.O=C(Nc1cc(Cl)c(Cl)cc1C(=O)O)c1ccc(-c2cn[nH]c2)nn1.

What is the InChIKey of 6-chloro-3-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-5-[(E)-prop-1-enyl]pyridine-2-carboxylic acid;4,5-dichloro-2-[[6-(1H-pyrazol-4-yl)pyridazine-3-carbonyl]amino]benzoic acid;1-ethoxycarbonyloxyethyl 6-chloro-5-ethynyl-3-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]pyridine-2-carboxylate?

The InChIKey is RAIKSIIJMXELND-VQSZBRBVSA-N. The full InChI is InChI=1S/C21H17ClN6O6.C17H13ClN6O3.C15H9Cl2N5O3/c1-4-13-10-15(17(25-18(13)22)20(30)33-12(3)34-21(31)32-5-2)24-19(29)14-6-7-16(27-26-14)28-9-8-23-11-28;1-2-3-10-8-12(14(17(26)27)21-15(10)18)20-16(25)11-4-5-13(23-22-11)24-7-6-19-9-24;16-9-3-8(15(24)25)13(4-10(9)17)20-14(23)12-2-1-11(21-22-12)7-5-18-19-6-7/h1,6-12H,5H2,2-3H3,(H,24,29);2-9H,1H3,(H,20,25)(H,26,27);1-6H,(H,18,19)(H,20,23)(H,24,25)/b;3-2+;.

What are the key properties of 6-chloro-3-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-5-[(E)-prop-1-enyl]pyridine-2-carboxylic acid;4,5-dichloro-2-[[6-(1H-pyrazol-4-yl)pyridazine-3-carbonyl]amino]benzoic acid;1-ethoxycarbonyloxyethyl 6-chloro-5-ethynyl-3-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]pyridine-2-carboxylate?

6-chloro-3-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-5-[(E)-prop-1-enyl]pyridine-2-carboxylic acid;4,5-dichloro-2-[[6-(1H-pyrazol-4-yl)pyridazine-3-carbonyl]amino]benzoic acid;1-ethoxycarbonyloxyethyl 6-chloro-5-ethynyl-3-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]pyridine-2-carboxylate has a molecular weight of 1247.81 g/mol, XLogP of 8.44, 16 rotatable bonds, 6 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for 6-chloro-3-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-5-[(E)-prop-1-enyl]pyridine-2-carboxylic acid;4,5-dichloro-2-[[6-(1H-pyrazol-4-yl)pyridazine-3-carbonyl]amino]benzoic acid;1-ethoxycarbonyloxyethyl 6-chloro-5-ethynyl-3-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]pyridine-2-carboxylate is sourced from PubChem (CID 167654283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).