1-benzothiophen-2-ylmethyl-(7-morpholin-4-yl-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-5-yl)diazene

C24H21N7OS — CID 123640264

About 1-benzothiophen-2-ylmethyl-(7-morpholin-4-yl-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-5-yl)diazene

1-benzothiophen-2-ylmethyl-(7-morpholin-4-yl-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-5-yl)diazene (PubChem CID 123640264) has the molecular formula C24H21N7OS and a molecular weight of 455.55 g/mol. Its IUPAC name is 1-benzothiophen-2-ylmethyl-(7-morpholin-4-yl-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-5-yl)diazene.

Molecular Properties

• Compound Name: 1-benzothiophen-2-ylmethyl-(7-morpholin-4-yl-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-5-yl)diazene
• PubChem CID: 123640264
• Molecular Formula: C24H21N7OS
• Molecular Weight: 455.55 g/mol
• Exact Mass: 455.15
• IUPAC Name: 1-benzothiophen-2-ylmethyl-(7-morpholin-4-yl-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-5-yl)diazene
• SMILES: c1ccc2sc(C/N=N/c3cc(N4CCOCC4)n4nc(-c5ccncc5)cc4n3)cc2c1
• InChI: InChI=1S/C24H21N7OS/c1-2-4-21-18(3-1)13-19(33-21)16-26-28-22-15-24(30-9-11-32-12-10-30)31-23(27-22)14-20(29-31)17-5-7-25-8-6-17/h1-8,13-15H,9-12,16H2/b28-26+
• InChIKey: KKFRZCZPGTYUFY-BYCLXTJYSA-N
• XLogP: 5.13
• TPSA: 80.27 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	455.55
LogP ≤ 5	5.13
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-benzothiophen-2-ylmethyl-(7-morpholin-4-yl-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-5-yl)diazene?

The IUPAC name of 1-benzothiophen-2-ylmethyl-(7-morpholin-4-yl-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-5-yl)diazene (CID 123640264) is 1-benzothiophen-2-ylmethyl-(7-morpholin-4-yl-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-5-yl)diazene.

What is the SMILES notation for 1-benzothiophen-2-ylmethyl-(7-morpholin-4-yl-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-5-yl)diazene?

The canonical SMILES for 1-benzothiophen-2-ylmethyl-(7-morpholin-4-yl-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-5-yl)diazene is c1ccc2sc(C/N=N/c3cc(N4CCOCC4)n4nc(-c5ccncc5)cc4n3)cc2c1.

What is the InChIKey of 1-benzothiophen-2-ylmethyl-(7-morpholin-4-yl-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-5-yl)diazene?

The InChIKey is KKFRZCZPGTYUFY-BYCLXTJYSA-N. The full InChI is InChI=1S/C24H21N7OS/c1-2-4-21-18(3-1)13-19(33-21)16-26-28-22-15-24(30-9-11-32-12-10-30)31-23(27-22)14-20(29-31)17-5-7-25-8-6-17/h1-8,13-15H,9-12,16H2/b28-26+.

What are the key properties of 1-benzothiophen-2-ylmethyl-(7-morpholin-4-yl-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-5-yl)diazene?

1-benzothiophen-2-ylmethyl-(7-morpholin-4-yl-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-5-yl)diazene has a molecular weight of 455.55 g/mol, XLogP of 5.13, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-benzothiophen-2-ylmethyl-(7-morpholin-4-yl-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-5-yl)diazene is sourced from PubChem (CID 123640264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).