tris[[4-[4-[(1-methyl-3-pyridin-2-ylpyrazol-4-yl)carbamoyl]-1,3-thiazol-2-yl]pyrazol-1-yl]methyl] phosphate

C51H42N21O7PS3 — CID 122638481

About tris[[4-[4-[(1-methyl-3-pyridin-2-ylpyrazol-4-yl)carbamoyl]-1,3-thiazol-2-yl]pyrazol-1-yl]methyl] phosphate

tris[[4-[4-[(1-methyl-3-pyridin-2-ylpyrazol-4-yl)carbamoyl]-1,3-thiazol-2-yl]pyrazol-1-yl]methyl] phosphate (PubChem CID 122638481) has the molecular formula C51H42N21O7PS3 and a molecular weight of 1188.21 g/mol. Its IUPAC name is tris[[4-[4-[(1-methyl-3-pyridin-2-ylpyrazol-4-yl)carbamoyl]-1,3-thiazol-2-yl]pyrazol-1-yl]methyl] phosphate.

Molecular Properties

• Compound Name: tris[[4-[4-[(1-methyl-3-pyridin-2-ylpyrazol-4-yl)carbamoyl]-1,3-thiazol-2-yl]pyrazol-1-yl]methyl] phosphate
• PubChem CID: 122638481
• Molecular Formula: C51H42N21O7PS3
• Molecular Weight: 1188.21 g/mol
• Exact Mass: 1187.25
• IUPAC Name: tris[[4-[4-[(1-methyl-3-pyridin-2-ylpyrazol-4-yl)carbamoyl]-1,3-thiazol-2-yl]pyrazol-1-yl]methyl] phosphate
• SMILES: Cn1cc(NC(=O)c2csc(-c3cnn(COP(=O)(OCn4cc(-c5nc(C(=O)Nc6cn(C)nc6-c6ccccn6)cs5)cn4)OCn4cc(-c5nc(C(=O)Nc6cn(C)nc6-c6ccccn6)cs5)cn4)c3)n2)c(-c2ccccn2)n1
• InChI: InChI=1S/C51H42N21O7PS3/c1-67-22-37(43(64-67)34-10-4-7-13-52-34)58-46(73)40-25-81-49(61-40)31-16-55-70(19-31)28-77-80(76,78-29-71-20-32(17-56-71)50-62-41(26-82-50)47(74)59-38-23-68(2)65-44(38)35-11-5-8-14-53-35)79-30-72-21-33(18-57-72)51-63-42(27-83-51)48(75)60-39-24-69(3)66-45(39)36-12-6-9-15-54-36/h4-27H,28-30H2,1-3H3,(H,58,73)(H,59,74)(H,60,75)
• InChIKey: WQSOVBVZYMCLEI-UHFFFAOYSA-N
• XLogP: 8.22
• TPSA: 316.32 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 28
• Rotatable Bonds: 21
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1188.21
LogP ≤ 5	8.22
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-[4-[(1-methyl-3-pyridin-2-ylpyrazol-4-yl)carbamoyl]-1,3-thiazol-2-yl]pyrazol-1-yl]methyl] phosphate?

The IUPAC name of tris[[4-[4-[(1-methyl-3-pyridin-2-ylpyrazol-4-yl)carbamoyl]-1,3-thiazol-2-yl]pyrazol-1-yl]methyl] phosphate (CID 122638481) is tris[[4-[4-[(1-methyl-3-pyridin-2-ylpyrazol-4-yl)carbamoyl]-1,3-thiazol-2-yl]pyrazol-1-yl]methyl] phosphate.

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

The canonical SMILES for tris[[4-[4-[(1-methyl-3-pyridin-2-ylpyrazol-4-yl)carbamoyl]-1,3-thiazol-2-yl]pyrazol-1-yl]methyl] phosphate is Cn1cc(NC(=O)c2csc(-c3cnn(COP(=O)(OCn4cc(-c5nc(C(=O)Nc6cn(C)nc6-c6ccccn6)cs5)cn4)OCn4cc(-c5nc(C(=O)Nc6cn(C)nc6-c6ccccn6)cs5)cn4)c3)n2)c(-c2ccccn2)n1.

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

The InChIKey is WQSOVBVZYMCLEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H42N21O7PS3/c1-67-22-37(43(64-67)34-10-4-7-13-52-34)58-46(73)40-25-81-49(61-40)31-16-55-70(19-31)28-77-80(76,78-29-71-20-32(17-56-71)50-62-41(26-82-50)47(74)59-38-23-68(2)65-44(38)35-11-5-8-14-53-35)79-30-72-21-33(18-57-72)51-63-42(27-83-51)48(75)60-39-24-69(3)66-45(39)36-12-6-9-15-54-36/h4-27H,28-30H2,1-3H3,(H,58,73)(H,59,74)(H,60,75).

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

tris[[4-[4-[(1-methyl-3-pyridin-2-ylpyrazol-4-yl)carbamoyl]-1,3-thiazol-2-yl]pyrazol-1-yl]methyl] phosphate has a molecular weight of 1188.21 g/mol, XLogP of 8.22, 21 rotatable bonds, 3 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for tris[[4-[4-[(1-methyl-3-pyridin-2-ylpyrazol-4-yl)carbamoyl]-1,3-thiazol-2-yl]pyrazol-1-yl]methyl] phosphate is sourced from PubChem (CID 122638481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).