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

C32H33N5O5 — CID 122532377

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

8-[[3,4-bis[2-(1-hydroxycyclobutyl)ethynyl]pyrazol-1-yl]-phenylmethyl]-4-hydroxy-6-propan-2-yl-7,8-dihydropyrazino[1,2-b]pyridazine-3,5-dione (PubChem CID 122532377) has the molecular formula C32H33N5O5 and a molecular weight of 567.65 g/mol. Its IUPAC name is 8-[[3,4-bis[2-(1-hydroxycyclobutyl)ethynyl]pyrazol-1-yl]-phenylmethyl]-4-hydroxy-6-propan-2-yl-7,8-dihydropyrazino[1,2-b]pyridazine-3,5-dione.

Molecular Properties

• Compound Name: 8-[[3,4-bis[2-(1-hydroxycyclobutyl)ethynyl]pyrazol-1-yl]-phenylmethyl]-4-hydroxy-6-propan-2-yl-7,8-dihydropyrazino[1,2-b]pyridazine-3,5-dione
• PubChem CID: 122532377
• Molecular Formula: C32H33N5O5
• Molecular Weight: 567.65 g/mol
• Exact Mass: 567.25
• IUPAC Name: 8-[[3,4-bis[2-(1-hydroxycyclobutyl)ethynyl]pyrazol-1-yl]-phenylmethyl]-4-hydroxy-6-propan-2-yl-7,8-dihydropyrazino[1,2-b]pyridazine-3,5-dione
• SMILES: CC(C)N1CC(C(c2ccccc2)n2cc(C#CC3(O)CCC3)c(C#CC3(O)CCC3)n2)n2ncc(=O)c(O)c2C1=O
• InChI: InChI=1S/C32H33N5O5/c1-21(2)35-20-25(37-28(30(35)40)29(39)26(38)18-33-37)27(22-8-4-3-5-9-22)36-19-23(10-16-31(41)12-6-13-31)24(34-36)11-17-32(42)14-7-15-32/h3-5,8-9,18-19,21,25,27,39,41-42H,6-7,12-15,20H2,1-2H3
• InChIKey: DSFCQNXEMXENMW-UHFFFAOYSA-N
• XLogP: 2.37
• TPSA: 133.71 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	567.65
LogP ≤ 5	2.37
H-Bond Donors ≤ 5	3
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-(1-hydroxycyclobutyl)ethynyl]pyrazol-1-yl]-phenylmethyl]-4-hydroxy-6-propan-2-yl-7,8-dihydropyrazino[1,2-b]pyridazine-3,5-dione?

The IUPAC name of 8-[[3,4-bis[2-(1-hydroxycyclobutyl)ethynyl]pyrazol-1-yl]-phenylmethyl]-4-hydroxy-6-propan-2-yl-7,8-dihydropyrazino[1,2-b]pyridazine-3,5-dione (CID 122532377) is 8-[[3,4-bis[2-(1-hydroxycyclobutyl)ethynyl]pyrazol-1-yl]-phenylmethyl]-4-hydroxy-6-propan-2-yl-7,8-dihydropyrazino[1,2-b]pyridazine-3,5-dione.

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

The canonical SMILES for 8-[[3,4-bis[2-(1-hydroxycyclobutyl)ethynyl]pyrazol-1-yl]-phenylmethyl]-4-hydroxy-6-propan-2-yl-7,8-dihydropyrazino[1,2-b]pyridazine-3,5-dione is CC(C)N1CC(C(c2ccccc2)n2cc(C#CC3(O)CCC3)c(C#CC3(O)CCC3)n2)n2ncc(=O)c(O)c2C1=O.

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

The InChIKey is DSFCQNXEMXENMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33N5O5/c1-21(2)35-20-25(37-28(30(35)40)29(39)26(38)18-33-37)27(22-8-4-3-5-9-22)36-19-23(10-16-31(41)12-6-13-31)24(34-36)11-17-32(42)14-7-15-32/h3-5,8-9,18-19,21,25,27,39,41-42H,6-7,12-15,20H2,1-2H3.

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

8-[[3,4-bis[2-(1-hydroxycyclobutyl)ethynyl]pyrazol-1-yl]-phenylmethyl]-4-hydroxy-6-propan-2-yl-7,8-dihydropyrazino[1,2-b]pyridazine-3,5-dione has a molecular weight of 567.65 g/mol, XLogP of 2.37, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[[3,4-bis[2-(1-hydroxycyclobutyl)ethynyl]pyrazol-1-yl]-phenylmethyl]-4-hydroxy-6-propan-2-yl-7,8-dihydropyrazino[1,2-b]pyridazine-3,5-dione is sourced from PubChem (CID 122532377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).