6-chloro-2-[(1R)-2-hydroxy-1-(3-iodophenyl)ethyl]-4-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]pyridazin-3-one

C23H21ClIN5O3 — CID 70271476

About 6-chloro-2-[(1R)-2-hydroxy-1-(3-iodophenyl)ethyl]-4-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]pyridazin-3-one

6-chloro-2-[(1R)-2-hydroxy-1-(3-iodophenyl)ethyl]-4-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]pyridazin-3-one (PubChem CID 70271476) has the molecular formula C23H21ClIN5O3 and a molecular weight of 577.81 g/mol. Its IUPAC name is 6-chloro-2-[(1R)-2-hydroxy-1-(3-iodophenyl)ethyl]-4-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]pyridazin-3-one.

Molecular Properties

• Compound Name: 6-chloro-2-[(1R)-2-hydroxy-1-(3-iodophenyl)ethyl]-4-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]pyridazin-3-one
• PubChem CID: 70271476
• Molecular Formula: C23H21ClIN5O3
• Molecular Weight: 577.81 g/mol
• Exact Mass: 577.04
• IUPAC Name: 6-chloro-2-[(1R)-2-hydroxy-1-(3-iodophenyl)ethyl]-4-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]pyridazin-3-one
• SMILES: COc1cc(Nc2cc(Cl)nn([C@@H](CO)c3cccc(I)c3)c2=O)ccc1-n1cnc(C)c1
• InChI: InChI=1S/C23H21ClIN5O3/c1-14-11-29(13-26-14)19-7-6-17(9-21(19)33-2)27-18-10-22(24)28-30(23(18)32)20(12-31)15-4-3-5-16(25)8-15/h3-11,13,20,27,31H,12H2,1-2H3/t20-/m0/s1
• InChIKey: GAUHFXQYSLTJPT-FQEVSTJZSA-N
• XLogP: 4.33
• TPSA: 94.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	577.81
LogP ≤ 5	4.33
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-chloro-2-[(1R)-2-hydroxy-1-(3-iodophenyl)ethyl]-4-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]pyridazin-3-one?

The IUPAC name of 6-chloro-2-[(1R)-2-hydroxy-1-(3-iodophenyl)ethyl]-4-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]pyridazin-3-one (CID 70271476) is 6-chloro-2-[(1R)-2-hydroxy-1-(3-iodophenyl)ethyl]-4-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]pyridazin-3-one.

What is the SMILES notation for 6-chloro-2-[(1R)-2-hydroxy-1-(3-iodophenyl)ethyl]-4-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]pyridazin-3-one?

The canonical SMILES for 6-chloro-2-[(1R)-2-hydroxy-1-(3-iodophenyl)ethyl]-4-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]pyridazin-3-one is COc1cc(Nc2cc(Cl)nn([C@@H](CO)c3cccc(I)c3)c2=O)ccc1-n1cnc(C)c1.

What is the InChIKey of 6-chloro-2-[(1R)-2-hydroxy-1-(3-iodophenyl)ethyl]-4-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]pyridazin-3-one?

The InChIKey is GAUHFXQYSLTJPT-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H21ClIN5O3/c1-14-11-29(13-26-14)19-7-6-17(9-21(19)33-2)27-18-10-22(24)28-30(23(18)32)20(12-31)15-4-3-5-16(25)8-15/h3-11,13,20,27,31H,12H2,1-2H3/t20-/m0/s1.

What are the key properties of 6-chloro-2-[(1R)-2-hydroxy-1-(3-iodophenyl)ethyl]-4-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]pyridazin-3-one?

6-chloro-2-[(1R)-2-hydroxy-1-(3-iodophenyl)ethyl]-4-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]pyridazin-3-one has a molecular weight of 577.81 g/mol, XLogP of 4.33, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-chloro-2-[(1R)-2-hydroxy-1-(3-iodophenyl)ethyl]-4-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]pyridazin-3-one is sourced from PubChem (CID 70271476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).