8-[[3,4-bis[2-(oxetan-3-yl)ethynyl]pyrazol-1-yl]-phenylmethyl]-4-hydroxy-6-methyl-7,8-dihydropyrazino[1,2-b]pyridazine-3,5-dione

C28H25N5O5 — CID 122532611

About 8-[[3,4-bis[2-(oxetan-3-yl)ethynyl]pyrazol-1-yl]-phenylmethyl]-4-hydroxy-6-methyl-7,8-dihydropyrazino[1,2-b]pyridazine-3,5-dione

8-[[3,4-bis[2-(oxetan-3-yl)ethynyl]pyrazol-1-yl]-phenylmethyl]-4-hydroxy-6-methyl-7,8-dihydropyrazino[1,2-b]pyridazine-3,5-dione (PubChem CID 122532611) has the molecular formula C28H25N5O5 and a molecular weight of 511.54 g/mol. Its IUPAC name is 8-[[3,4-bis[2-(oxetan-3-yl)ethynyl]pyrazol-1-yl]-phenylmethyl]-4-hydroxy-6-methyl-7,8-dihydropyrazino[1,2-b]pyridazine-3,5-dione.

Molecular Properties

• Compound Name: 8-[[3,4-bis[2-(oxetan-3-yl)ethynyl]pyrazol-1-yl]-phenylmethyl]-4-hydroxy-6-methyl-7,8-dihydropyrazino[1,2-b]pyridazine-3,5-dione
• PubChem CID: 122532611
• Molecular Formula: C28H25N5O5
• Molecular Weight: 511.54 g/mol
• Exact Mass: 511.19
• IUPAC Name: 8-[[3,4-bis[2-(oxetan-3-yl)ethynyl]pyrazol-1-yl]-phenylmethyl]-4-hydroxy-6-methyl-7,8-dihydropyrazino[1,2-b]pyridazine-3,5-dione
• SMILES: CN1CC(C(c2ccccc2)n2cc(C#CC3COC3)c(C#CC3COC3)n2)n2ncc(=O)c(O)c2C1=O
• InChI: InChI=1S/C28H25N5O5/c1-31-13-23(33-26(28(31)36)27(35)24(34)11-29-33)25(20-5-3-2-4-6-20)32-12-21(9-7-18-14-37-15-18)22(30-32)10-8-19-16-38-17-19/h2-6,11-12,18-19,23,25,35H,13-17H2,1H3
• InChIKey: VCKFZSMXJIZKRC-UHFFFAOYSA-N
• XLogP: 1.06
• TPSA: 111.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 3
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.54
LogP ≤ 5	1.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 8-[[3,4-bis[2-(oxetan-3-yl)ethynyl]pyrazol-1-yl]-phenylmethyl]-4-hydroxy-6-methyl-7,8-dihydropyrazino[1,2-b]pyridazine-3,5-dione?

The IUPAC name of 8-[[3,4-bis[2-(oxetan-3-yl)ethynyl]pyrazol-1-yl]-phenylmethyl]-4-hydroxy-6-methyl-7,8-dihydropyrazino[1,2-b]pyridazine-3,5-dione (CID 122532611) is 8-[[3,4-bis[2-(oxetan-3-yl)ethynyl]pyrazol-1-yl]-phenylmethyl]-4-hydroxy-6-methyl-7,8-dihydropyrazino[1,2-b]pyridazine-3,5-dione.

What is the SMILES notation for 8-[[3,4-bis[2-(oxetan-3-yl)ethynyl]pyrazol-1-yl]-phenylmethyl]-4-hydroxy-6-methyl-7,8-dihydropyrazino[1,2-b]pyridazine-3,5-dione?

The canonical SMILES for 8-[[3,4-bis[2-(oxetan-3-yl)ethynyl]pyrazol-1-yl]-phenylmethyl]-4-hydroxy-6-methyl-7,8-dihydropyrazino[1,2-b]pyridazine-3,5-dione is CN1CC(C(c2ccccc2)n2cc(C#CC3COC3)c(C#CC3COC3)n2)n2ncc(=O)c(O)c2C1=O.

What is the InChIKey of 8-[[3,4-bis[2-(oxetan-3-yl)ethynyl]pyrazol-1-yl]-phenylmethyl]-4-hydroxy-6-methyl-7,8-dihydropyrazino[1,2-b]pyridazine-3,5-dione?

The InChIKey is VCKFZSMXJIZKRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25N5O5/c1-31-13-23(33-26(28(31)36)27(35)24(34)11-29-33)25(20-5-3-2-4-6-20)32-12-21(9-7-18-14-37-15-18)22(30-32)10-8-19-16-38-17-19/h2-6,11-12,18-19,23,25,35H,13-17H2,1H3.

What are the key properties of 8-[[3,4-bis[2-(oxetan-3-yl)ethynyl]pyrazol-1-yl]-phenylmethyl]-4-hydroxy-6-methyl-7,8-dihydropyrazino[1,2-b]pyridazine-3,5-dione?

8-[[3,4-bis[2-(oxetan-3-yl)ethynyl]pyrazol-1-yl]-phenylmethyl]-4-hydroxy-6-methyl-7,8-dihydropyrazino[1,2-b]pyridazine-3,5-dione has a molecular weight of 511.54 g/mol, XLogP of 1.06, 3 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[[3,4-bis[2-(oxetan-3-yl)ethynyl]pyrazol-1-yl]-phenylmethyl]-4-hydroxy-6-methyl-7,8-dihydropyrazino[1,2-b]pyridazine-3,5-dione is sourced from PubChem (CID 122532611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).