tris[[4-[5-[[1-(2-methoxyethyl)-3-pyridin-2-ylpyrazol-4-yl]carbamoyl]furan-2-yl]pyrazol-1-yl]methyl] phosphate

C60H57N18O13P — CID 122638556

About tris[[4-[5-[[1-(2-methoxyethyl)-3-pyridin-2-ylpyrazol-4-yl]carbamoyl]furan-2-yl]pyrazol-1-yl]methyl] phosphate

tris[[4-[5-[[1-(2-methoxyethyl)-3-pyridin-2-ylpyrazol-4-yl]carbamoyl]furan-2-yl]pyrazol-1-yl]methyl] phosphate (PubChem CID 122638556) has the molecular formula C60H57N18O13P and a molecular weight of 1269.20 g/mol. Its IUPAC name is tris[[4-[5-[[1-(2-methoxyethyl)-3-pyridin-2-ylpyrazol-4-yl]carbamoyl]furan-2-yl]pyrazol-1-yl]methyl] phosphate.

Molecular Properties

• Compound Name: tris[[4-[5-[[1-(2-methoxyethyl)-3-pyridin-2-ylpyrazol-4-yl]carbamoyl]furan-2-yl]pyrazol-1-yl]methyl] phosphate
• PubChem CID: 122638556
• Molecular Formula: C60H57N18O13P
• Molecular Weight: 1269.20 g/mol
• Exact Mass: 1268.41
• IUPAC Name: tris[[4-[5-[[1-(2-methoxyethyl)-3-pyridin-2-ylpyrazol-4-yl]carbamoyl]furan-2-yl]pyrazol-1-yl]methyl] phosphate
• SMILES: COCCn1cc(NC(=O)c2ccc(-c3cnn(COP(=O)(OCn4cc(-c5ccc(C(=O)Nc6cn(CCOC)nc6-c6ccccn6)o5)cn4)OCn4cc(-c5ccc(C(=O)Nc6cn(CCOC)nc6-c6ccccn6)o5)cn4)c3)o2)c(-c2ccccn2)n1
• InChI: InChI=1S/C60H57N18O13P/c1-83-25-22-73-34-46(55(70-73)43-10-4-7-19-61-43)67-58(79)52-16-13-49(89-52)40-28-64-76(31-40)37-86-92(82,87-38-77-32-41(29-65-77)50-14-17-53(90-50)59(80)68-47-35-74(23-26-84-2)71-56(47)44-11-5-8-20-62-44)88-39-78-33-42(30-66-78)51-15-18-54(91-51)60(81)69-48-36-75(24-27-85-3)72-57(48)45-12-6-9-21-63-45/h4-21,28-36H,22-27,37-39H2,1-3H3,(H,67,79)(H,68,80)(H,69,81)
• InChIKey: SAZAHIAZUOUFAI-UHFFFAOYSA-N
• XLogP: 8.96
• TPSA: 344.76 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 28
• Rotatable Bonds: 30
• Heavy Atoms: 92
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1269.20
LogP ≤ 5	8.96
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tris[[4-[5-[[1-(2-methoxyethyl)-3-pyridin-2-ylpyrazol-4-yl]carbamoyl]furan-2-yl]pyrazol-1-yl]methyl] phosphate?

The IUPAC name of tris[[4-[5-[[1-(2-methoxyethyl)-3-pyridin-2-ylpyrazol-4-yl]carbamoyl]furan-2-yl]pyrazol-1-yl]methyl] phosphate (CID 122638556) is tris[[4-[5-[[1-(2-methoxyethyl)-3-pyridin-2-ylpyrazol-4-yl]carbamoyl]furan-2-yl]pyrazol-1-yl]methyl] phosphate.

What is the SMILES notation for tris[[4-[5-[[1-(2-methoxyethyl)-3-pyridin-2-ylpyrazol-4-yl]carbamoyl]furan-2-yl]pyrazol-1-yl]methyl] phosphate?

The canonical SMILES for tris[[4-[5-[[1-(2-methoxyethyl)-3-pyridin-2-ylpyrazol-4-yl]carbamoyl]furan-2-yl]pyrazol-1-yl]methyl] phosphate is COCCn1cc(NC(=O)c2ccc(-c3cnn(COP(=O)(OCn4cc(-c5ccc(C(=O)Nc6cn(CCOC)nc6-c6ccccn6)o5)cn4)OCn4cc(-c5ccc(C(=O)Nc6cn(CCOC)nc6-c6ccccn6)o5)cn4)c3)o2)c(-c2ccccn2)n1.

What is the InChIKey of tris[[4-[5-[[1-(2-methoxyethyl)-3-pyridin-2-ylpyrazol-4-yl]carbamoyl]furan-2-yl]pyrazol-1-yl]methyl] phosphate?

The InChIKey is SAZAHIAZUOUFAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H57N18O13P/c1-83-25-22-73-34-46(55(70-73)43-10-4-7-19-61-43)67-58(79)52-16-13-49(89-52)40-28-64-76(31-40)37-86-92(82,87-38-77-32-41(29-65-77)50-14-17-53(90-50)59(80)68-47-35-74(23-26-84-2)71-56(47)44-11-5-8-20-62-44)88-39-78-33-42(30-66-78)51-15-18-54(91-51)60(81)69-48-36-75(24-27-85-3)72-57(48)45-12-6-9-21-63-45/h4-21,28-36H,22-27,37-39H2,1-3H3,(H,67,79)(H,68,80)(H,69,81).

What are the key properties of tris[[4-[5-[[1-(2-methoxyethyl)-3-pyridin-2-ylpyrazol-4-yl]carbamoyl]furan-2-yl]pyrazol-1-yl]methyl] phosphate?

tris[[4-[5-[[1-(2-methoxyethyl)-3-pyridin-2-ylpyrazol-4-yl]carbamoyl]furan-2-yl]pyrazol-1-yl]methyl] phosphate has a molecular weight of 1269.20 g/mol, XLogP of 8.96, 30 rotatable bonds, 3 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for tris[[4-[5-[[1-(2-methoxyethyl)-3-pyridin-2-ylpyrazol-4-yl]carbamoyl]furan-2-yl]pyrazol-1-yl]methyl] phosphate is sourced from PubChem (CID 122638556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).