[6-[(E)-2-[5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-1-iodophosphanylindazol-3-yl]ethenyl]pyridazin-3-yl]methanetriol

C21H17Cl2IN5O4P — CID 145256573

About [6-[(E)-2-[5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-1-iodophosphanylindazol-3-yl]ethenyl]pyridazin-3-yl]methanetriol

[6-[(E)-2-[5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-1-iodophosphanylindazol-3-yl]ethenyl]pyridazin-3-yl]methanetriol (PubChem CID 145256573) has the molecular formula C21H17Cl2IN5O4P and a molecular weight of 632.18 g/mol. Its IUPAC name is [6-[(E)-2-[5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-1-iodophosphanylindazol-3-yl]ethenyl]pyridazin-3-yl]methanetriol.

Molecular Properties

• Compound Name: [6-[(E)-2-[5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-1-iodophosphanylindazol-3-yl]ethenyl]pyridazin-3-yl]methanetriol
• PubChem CID: 145256573
• Molecular Formula: C21H17Cl2IN5O4P
• Molecular Weight: 632.18 g/mol
• Exact Mass: 630.94
• IUPAC Name: [6-[(E)-2-[5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-1-iodophosphanylindazol-3-yl]ethenyl]pyridazin-3-yl]methanetriol
• SMILES: CC(Oc1ccc2c(c1)c(/C=C/c1ccc(C(O)(O)O)nn1)nn2PI)c1c(Cl)cncc1Cl
• InChI: InChI=1S/C21H17Cl2IN5O4P/c1-11(20-15(22)9-25-10-16(20)23)33-13-4-6-18-14(8-13)17(28-29(18)34-24)5-2-12-3-7-19(27-26-12)21(30,31)32/h2-11,30-32,34H,1H3/b5-2+
• InChIKey: CNFGTCAOYVWAOQ-GORDUTHDSA-N
• XLogP: 4.72
• TPSA: 126.41 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	632.18
LogP ≤ 5	4.72
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [6-[(E)-2-[5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-1-iodophosphanylindazol-3-yl]ethenyl]pyridazin-3-yl]methanetriol?

The IUPAC name of [6-[(E)-2-[5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-1-iodophosphanylindazol-3-yl]ethenyl]pyridazin-3-yl]methanetriol (CID 145256573) is [6-[(E)-2-[5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-1-iodophosphanylindazol-3-yl]ethenyl]pyridazin-3-yl]methanetriol.

What is the SMILES notation for [6-[(E)-2-[5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-1-iodophosphanylindazol-3-yl]ethenyl]pyridazin-3-yl]methanetriol?

The canonical SMILES for [6-[(E)-2-[5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-1-iodophosphanylindazol-3-yl]ethenyl]pyridazin-3-yl]methanetriol is CC(Oc1ccc2c(c1)c(/C=C/c1ccc(C(O)(O)O)nn1)nn2PI)c1c(Cl)cncc1Cl.

What is the InChIKey of [6-[(E)-2-[5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-1-iodophosphanylindazol-3-yl]ethenyl]pyridazin-3-yl]methanetriol?

The InChIKey is CNFGTCAOYVWAOQ-GORDUTHDSA-N. The full InChI is InChI=1S/C21H17Cl2IN5O4P/c1-11(20-15(22)9-25-10-16(20)23)33-13-4-6-18-14(8-13)17(28-29(18)34-24)5-2-12-3-7-19(27-26-12)21(30,31)32/h2-11,30-32,34H,1H3/b5-2+.

What are the key properties of [6-[(E)-2-[5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-1-iodophosphanylindazol-3-yl]ethenyl]pyridazin-3-yl]methanetriol?

[6-[(E)-2-[5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-1-iodophosphanylindazol-3-yl]ethenyl]pyridazin-3-yl]methanetriol has a molecular weight of 632.18 g/mol, XLogP of 4.72, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [6-[(E)-2-[5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-1-iodophosphanylindazol-3-yl]ethenyl]pyridazin-3-yl]methanetriol is sourced from PubChem (CID 145256573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).