tert-butyl 4-[2-methoxy-4-[3-methyl-4-[1-(5-oxopyrrolidin-3-yl)ethoxy]pyrazolo[1,5-a]pyrazin-6-yl]phenyl]piperazine-1-carboxylate

C29H38N6O5 — CID 123649724

About tert-butyl 4-[2-methoxy-4-[3-methyl-4-[1-(5-oxopyrrolidin-3-yl)ethoxy]pyrazolo[1,5-a]pyrazin-6-yl]phenyl]piperazine-1-carboxylate

tert-butyl 4-[2-methoxy-4-[3-methyl-4-[1-(5-oxopyrrolidin-3-yl)ethoxy]pyrazolo[1,5-a]pyrazin-6-yl]phenyl]piperazine-1-carboxylate (PubChem CID 123649724) has the molecular formula C29H38N6O5 and a molecular weight of 550.66 g/mol. Its IUPAC name is tert-butyl 4-[2-methoxy-4-[3-methyl-4-[1-(5-oxopyrrolidin-3-yl)ethoxy]pyrazolo[1,5-a]pyrazin-6-yl]phenyl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[2-methoxy-4-[3-methyl-4-[1-(5-oxopyrrolidin-3-yl)ethoxy]pyrazolo[1,5-a]pyrazin-6-yl]phenyl]piperazine-1-carboxylate
• PubChem CID: 123649724
• Molecular Formula: C29H38N6O5
• Molecular Weight: 550.66 g/mol
• Exact Mass: 550.29
• IUPAC Name: tert-butyl 4-[2-methoxy-4-[3-methyl-4-[1-(5-oxopyrrolidin-3-yl)ethoxy]pyrazolo[1,5-a]pyrazin-6-yl]phenyl]piperazine-1-carboxylate
• SMILES: COc1cc(-c2cn3ncc(C)c3c(OC(C)C3CNC(=O)C3)n2)ccc1N1CCN(C(=O)OC(C)(C)C)CC1
• InChI: InChI=1S/C29H38N6O5/c1-18-15-31-35-17-22(32-27(26(18)35)39-19(2)21-14-25(36)30-16-21)20-7-8-23(24(13-20)38-6)33-9-11-34(12-10-33)28(37)40-29(3,4)5/h7-8,13,15,17,19,21H,9-12,14,16H2,1-6H3,(H,30,36)
• InChIKey: LSJAWSUKIHWHMJ-UHFFFAOYSA-N
• XLogP: 3.67
• TPSA: 110.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	550.66
LogP ≤ 5	3.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-methoxy-4-[3-methyl-4-[1-(5-oxopyrrolidin-3-yl)ethoxy]pyrazolo[1,5-a]pyrazin-6-yl]phenyl]piperazine-1-carboxylate?

The IUPAC name of tert-butyl 4-[2-methoxy-4-[3-methyl-4-[1-(5-oxopyrrolidin-3-yl)ethoxy]pyrazolo[1,5-a]pyrazin-6-yl]phenyl]piperazine-1-carboxylate (CID 123649724) is tert-butyl 4-[2-methoxy-4-[3-methyl-4-[1-(5-oxopyrrolidin-3-yl)ethoxy]pyrazolo[1,5-a]pyrazin-6-yl]phenyl]piperazine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[2-methoxy-4-[3-methyl-4-[1-(5-oxopyrrolidin-3-yl)ethoxy]pyrazolo[1,5-a]pyrazin-6-yl]phenyl]piperazine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[2-methoxy-4-[3-methyl-4-[1-(5-oxopyrrolidin-3-yl)ethoxy]pyrazolo[1,5-a]pyrazin-6-yl]phenyl]piperazine-1-carboxylate is COc1cc(-c2cn3ncc(C)c3c(OC(C)C3CNC(=O)C3)n2)ccc1N1CCN(C(=O)OC(C)(C)C)CC1.

What is the InChIKey of tert-butyl 4-[2-methoxy-4-[3-methyl-4-[1-(5-oxopyrrolidin-3-yl)ethoxy]pyrazolo[1,5-a]pyrazin-6-yl]phenyl]piperazine-1-carboxylate?

The InChIKey is LSJAWSUKIHWHMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38N6O5/c1-18-15-31-35-17-22(32-27(26(18)35)39-19(2)21-14-25(36)30-16-21)20-7-8-23(24(13-20)38-6)33-9-11-34(12-10-33)28(37)40-29(3,4)5/h7-8,13,15,17,19,21H,9-12,14,16H2,1-6H3,(H,30,36).

What are the key properties of tert-butyl 4-[2-methoxy-4-[3-methyl-4-[1-(5-oxopyrrolidin-3-yl)ethoxy]pyrazolo[1,5-a]pyrazin-6-yl]phenyl]piperazine-1-carboxylate?

tert-butyl 4-[2-methoxy-4-[3-methyl-4-[1-(5-oxopyrrolidin-3-yl)ethoxy]pyrazolo[1,5-a]pyrazin-6-yl]phenyl]piperazine-1-carboxylate has a molecular weight of 550.66 g/mol, XLogP of 3.67, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[2-methoxy-4-[3-methyl-4-[1-(5-oxopyrrolidin-3-yl)ethoxy]pyrazolo[1,5-a]pyrazin-6-yl]phenyl]piperazine-1-carboxylate is sourced from PubChem (CID 123649724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).