[5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-1-(oxan-2-yl)indazol-3-yl]-diethoxyphosphorylmethanol

C24H30Cl2N3O6P — CID 134593757

About [5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-1-(oxan-2-yl)indazol-3-yl]-diethoxyphosphorylmethanol

[5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-1-(oxan-2-yl)indazol-3-yl]-diethoxyphosphorylmethanol (PubChem CID 134593757) has the molecular formula C24H30Cl2N3O6P and a molecular weight of 558.40 g/mol. Its IUPAC name is [5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-1-(oxan-2-yl)indazol-3-yl]-diethoxyphosphorylmethanol.

Molecular Properties

• Compound Name: [5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-1-(oxan-2-yl)indazol-3-yl]-diethoxyphosphorylmethanol
• PubChem CID: 134593757
• Molecular Formula: C24H30Cl2N3O6P
• Molecular Weight: 558.40 g/mol
• Exact Mass: 557.12
• IUPAC Name: [5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-1-(oxan-2-yl)indazol-3-yl]-diethoxyphosphorylmethanol
• SMILES: CCOP(=O)(OCC)C(O)c1nn(C2CCCCO2)c2ccc(OC(C)c3c(Cl)cncc3Cl)cc12
• InChI: InChI=1S/C24H30Cl2N3O6P/c1-4-33-36(31,34-5-2)24(30)23-17-12-16(35-15(3)22-18(25)13-27-14-19(22)26)9-10-20(17)29(28-23)21-8-6-7-11-32-21/h9-10,12-15,21,24,30H,4-8,11H2,1-3H3
• InChIKey: ZBZQLTADWSJXJT-UHFFFAOYSA-N
• XLogP: 6.83
• TPSA: 104.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.40
LogP ≤ 5	6.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-1-(oxan-2-yl)indazol-3-yl]-diethoxyphosphorylmethanol?

The IUPAC name of [5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-1-(oxan-2-yl)indazol-3-yl]-diethoxyphosphorylmethanol (CID 134593757) is [5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-1-(oxan-2-yl)indazol-3-yl]-diethoxyphosphorylmethanol.

What is the SMILES notation for [5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-1-(oxan-2-yl)indazol-3-yl]-diethoxyphosphorylmethanol?

The canonical SMILES for [5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-1-(oxan-2-yl)indazol-3-yl]-diethoxyphosphorylmethanol is CCOP(=O)(OCC)C(O)c1nn(C2CCCCO2)c2ccc(OC(C)c3c(Cl)cncc3Cl)cc12.

What is the InChIKey of [5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-1-(oxan-2-yl)indazol-3-yl]-diethoxyphosphorylmethanol?

The InChIKey is ZBZQLTADWSJXJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30Cl2N3O6P/c1-4-33-36(31,34-5-2)24(30)23-17-12-16(35-15(3)22-18(25)13-27-14-19(22)26)9-10-20(17)29(28-23)21-8-6-7-11-32-21/h9-10,12-15,21,24,30H,4-8,11H2,1-3H3.

What are the key properties of [5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-1-(oxan-2-yl)indazol-3-yl]-diethoxyphosphorylmethanol?

[5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-1-(oxan-2-yl)indazol-3-yl]-diethoxyphosphorylmethanol has a molecular weight of 558.40 g/mol, XLogP of 6.83, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-1-(oxan-2-yl)indazol-3-yl]-diethoxyphosphorylmethanol is sourced from PubChem (CID 134593757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).