ethyl 1-[7-methoxy-1-[3-(5,6,7,8-tetrahydronaphthalen-1-yloxy)propyl]pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylate

C25H28N6O4 — CID 123326315

About ethyl 1-[7-methoxy-1-[3-(5,6,7,8-tetrahydronaphthalen-1-yloxy)propyl]pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylate

ethyl 1-[7-methoxy-1-[3-(5,6,7,8-tetrahydronaphthalen-1-yloxy)propyl]pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylate (PubChem CID 123326315) has the molecular formula C25H28N6O4 and a molecular weight of 476.54 g/mol. Its IUPAC name is ethyl 1-[7-methoxy-1-[3-(5,6,7,8-tetrahydronaphthalen-1-yloxy)propyl]pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylate.

Molecular Properties

• Compound Name: ethyl 1-[7-methoxy-1-[3-(5,6,7,8-tetrahydronaphthalen-1-yloxy)propyl]pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylate
• PubChem CID: 123326315
• Molecular Formula: C25H28N6O4
• Molecular Weight: 476.54 g/mol
• Exact Mass: 476.22
• IUPAC Name: ethyl 1-[7-methoxy-1-[3-(5,6,7,8-tetrahydronaphthalen-1-yloxy)propyl]pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylate
• SMILES: CCOC(=O)c1cnn(-c2nc(OC)c3c(cnn3CCCOc3cccc4c3CCCC4)n2)c1
• InChI: InChI=1S/C25H28N6O4/c1-3-34-24(32)18-14-26-31(16-18)25-28-20-15-27-30(22(20)23(29-25)33-2)12-7-13-35-21-11-6-9-17-8-4-5-10-19(17)21/h6,9,11,14-16H,3-5,7-8,10,12-13H2,1-2H3
• InChIKey: WZPNBKBWWQWOEN-UHFFFAOYSA-N
• XLogP: 3.55
• TPSA: 106.18 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	476.54
LogP ≤ 5	3.55
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[7-methoxy-1-[3-(5,6,7,8-tetrahydronaphthalen-1-yloxy)propyl]pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylate?

The IUPAC name of ethyl 1-[7-methoxy-1-[3-(5,6,7,8-tetrahydronaphthalen-1-yloxy)propyl]pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylate (CID 123326315) is ethyl 1-[7-methoxy-1-[3-(5,6,7,8-tetrahydronaphthalen-1-yloxy)propyl]pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylate.

What is the SMILES notation for ethyl 1-[7-methoxy-1-[3-(5,6,7,8-tetrahydronaphthalen-1-yloxy)propyl]pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylate?

The canonical SMILES for ethyl 1-[7-methoxy-1-[3-(5,6,7,8-tetrahydronaphthalen-1-yloxy)propyl]pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylate is CCOC(=O)c1cnn(-c2nc(OC)c3c(cnn3CCCOc3cccc4c3CCCC4)n2)c1.

What is the InChIKey of ethyl 1-[7-methoxy-1-[3-(5,6,7,8-tetrahydronaphthalen-1-yloxy)propyl]pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylate?

The InChIKey is WZPNBKBWWQWOEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N6O4/c1-3-34-24(32)18-14-26-31(16-18)25-28-20-15-27-30(22(20)23(29-25)33-2)12-7-13-35-21-11-6-9-17-8-4-5-10-19(17)21/h6,9,11,14-16H,3-5,7-8,10,12-13H2,1-2H3.

What are the key properties of ethyl 1-[7-methoxy-1-[3-(5,6,7,8-tetrahydronaphthalen-1-yloxy)propyl]pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylate?

ethyl 1-[7-methoxy-1-[3-(5,6,7,8-tetrahydronaphthalen-1-yloxy)propyl]pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylate has a molecular weight of 476.54 g/mol, XLogP of 3.55, 9 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 1-[7-methoxy-1-[3-(5,6,7,8-tetrahydronaphthalen-1-yloxy)propyl]pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylate is sourced from PubChem (CID 123326315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).