[(2S)-1-oxo-1-[3-[4-[4-(1-pentan-3-ylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-6-yl]pyrazol-1-yl]azetidin-1-yl]propan-2-yl] acetate

C25H30N8O3 — CID 121378324

About [(2S)-1-oxo-1-[3-[4-[4-(1-pentan-3-ylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-6-yl]pyrazol-1-yl]azetidin-1-yl]propan-2-yl] acetate

[(2S)-1-oxo-1-[3-[4-[4-(1-pentan-3-ylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-6-yl]pyrazol-1-yl]azetidin-1-yl]propan-2-yl] acetate (PubChem CID 121378324) has the molecular formula C25H30N8O3 and a molecular weight of 490.57 g/mol. Its IUPAC name is [(2S)-1-oxo-1-[3-[4-[4-(1-pentan-3-ylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-6-yl]pyrazol-1-yl]azetidin-1-yl]propan-2-yl] acetate.

Molecular Properties

• Compound Name: [(2S)-1-oxo-1-[3-[4-[4-(1-pentan-3-ylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-6-yl]pyrazol-1-yl]azetidin-1-yl]propan-2-yl] acetate
• PubChem CID: 121378324
• Molecular Formula: C25H30N8O3
• Molecular Weight: 490.57 g/mol
• Exact Mass: 490.24
• IUPAC Name: [(2S)-1-oxo-1-[3-[4-[4-(1-pentan-3-ylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-6-yl]pyrazol-1-yl]azetidin-1-yl]propan-2-yl] acetate
• SMILES: CCC(CC)n1cc(-c2nc(-c3cnn(C4CN(C(=O)[C@H](C)OC(C)=O)C4)c3)cn3nccc23)cn1
• InChI: InChI=1S/C25H30N8O3/c1-5-20(6-2)31-12-19(10-28-31)24-23-7-8-26-33(23)15-22(29-24)18-9-27-32(11-18)21-13-30(14-21)25(35)16(3)36-17(4)34/h7-12,15-16,20-21H,5-6,13-14H2,1-4H3/t16-/m0/s1
• InChIKey: XFKIYLWISIHTGN-INIZCTEOSA-N
• XLogP: 3.15
• TPSA: 112.44 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	490.57
LogP ≤ 5	3.15
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-oxo-1-[3-[4-[4-(1-pentan-3-ylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-6-yl]pyrazol-1-yl]azetidin-1-yl]propan-2-yl] acetate?

The IUPAC name of [(2S)-1-oxo-1-[3-[4-[4-(1-pentan-3-ylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-6-yl]pyrazol-1-yl]azetidin-1-yl]propan-2-yl] acetate (CID 121378324) is [(2S)-1-oxo-1-[3-[4-[4-(1-pentan-3-ylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-6-yl]pyrazol-1-yl]azetidin-1-yl]propan-2-yl] acetate.

What is the SMILES notation for [(2S)-1-oxo-1-[3-[4-[4-(1-pentan-3-ylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-6-yl]pyrazol-1-yl]azetidin-1-yl]propan-2-yl] acetate?

The canonical SMILES for [(2S)-1-oxo-1-[3-[4-[4-(1-pentan-3-ylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-6-yl]pyrazol-1-yl]azetidin-1-yl]propan-2-yl] acetate is CCC(CC)n1cc(-c2nc(-c3cnn(C4CN(C(=O)[C@H](C)OC(C)=O)C4)c3)cn3nccc23)cn1.

What is the InChIKey of [(2S)-1-oxo-1-[3-[4-[4-(1-pentan-3-ylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-6-yl]pyrazol-1-yl]azetidin-1-yl]propan-2-yl] acetate?

The InChIKey is XFKIYLWISIHTGN-INIZCTEOSA-N. The full InChI is InChI=1S/C25H30N8O3/c1-5-20(6-2)31-12-19(10-28-31)24-23-7-8-26-33(23)15-22(29-24)18-9-27-32(11-18)21-13-30(14-21)25(35)16(3)36-17(4)34/h7-12,15-16,20-21H,5-6,13-14H2,1-4H3/t16-/m0/s1.

What are the key properties of [(2S)-1-oxo-1-[3-[4-[4-(1-pentan-3-ylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-6-yl]pyrazol-1-yl]azetidin-1-yl]propan-2-yl] acetate?

[(2S)-1-oxo-1-[3-[4-[4-(1-pentan-3-ylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-6-yl]pyrazol-1-yl]azetidin-1-yl]propan-2-yl] acetate has a molecular weight of 490.57 g/mol, XLogP of 3.15, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-1-oxo-1-[3-[4-[4-(1-pentan-3-ylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-6-yl]pyrazol-1-yl]azetidin-1-yl]propan-2-yl] acetate is sourced from PubChem (CID 121378324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).