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

C28H25N5O3 — CID 122532388

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

8-[[3,4-bis(2-cyclopropylethynyl)pyrazol-1-yl]-phenylmethyl]-4-hydroxy-6-methyl-7,8-dihydropyrazino[1,2-b]pyridazine-3,5-dione (PubChem CID 122532388) has the molecular formula C28H25N5O3 and a molecular weight of 479.54 g/mol. Its IUPAC name is 8-[[3,4-bis(2-cyclopropylethynyl)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-cyclopropylethynyl)pyrazol-1-yl]-phenylmethyl]-4-hydroxy-6-methyl-7,8-dihydropyrazino[1,2-b]pyridazine-3,5-dione
• PubChem CID: 122532388
• Molecular Formula: C28H25N5O3
• Molecular Weight: 479.54 g/mol
• Exact Mass: 479.20
• IUPAC Name: 8-[[3,4-bis(2-cyclopropylethynyl)pyrazol-1-yl]-phenylmethyl]-4-hydroxy-6-methyl-7,8-dihydropyrazino[1,2-b]pyridazine-3,5-dione
• SMILES: CN1CC(C(c2ccccc2)n2cc(C#CC3CC3)c(C#CC3CC3)n2)n2ncc(=O)c(O)c2C1=O
• InChI: InChI=1S/C28H25N5O3/c1-31-17-23(33-26(28(31)36)27(35)24(34)15-29-33)25(20-5-3-2-4-6-20)32-16-21(13-11-18-7-8-18)22(30-32)14-12-19-9-10-19/h2-6,15-16,18-19,23,25,35H,7-10,17H2,1H3
• InChIKey: DXLHRAOLUXPDAV-UHFFFAOYSA-N
• XLogP: 2.58
• TPSA: 93.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	479.54
LogP ≤ 5	2.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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-cyclopropylethynyl)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-cyclopropylethynyl)pyrazol-1-yl]-phenylmethyl]-4-hydroxy-6-methyl-7,8-dihydropyrazino[1,2-b]pyridazine-3,5-dione (CID 122532388) is 8-[[3,4-bis(2-cyclopropylethynyl)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-cyclopropylethynyl)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-cyclopropylethynyl)pyrazol-1-yl]-phenylmethyl]-4-hydroxy-6-methyl-7,8-dihydropyrazino[1,2-b]pyridazine-3,5-dione is CN1CC(C(c2ccccc2)n2cc(C#CC3CC3)c(C#CC3CC3)n2)n2ncc(=O)c(O)c2C1=O.

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

The InChIKey is DXLHRAOLUXPDAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25N5O3/c1-31-17-23(33-26(28(31)36)27(35)24(34)15-29-33)25(20-5-3-2-4-6-20)32-16-21(13-11-18-7-8-18)22(30-32)14-12-19-9-10-19/h2-6,15-16,18-19,23,25,35H,7-10,17H2,1H3.

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

8-[[3,4-bis(2-cyclopropylethynyl)pyrazol-1-yl]-phenylmethyl]-4-hydroxy-6-methyl-7,8-dihydropyrazino[1,2-b]pyridazine-3,5-dione has a molecular weight of 479.54 g/mol, XLogP of 2.58, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[[3,4-bis(2-cyclopropylethynyl)pyrazol-1-yl]-phenylmethyl]-4-hydroxy-6-methyl-7,8-dihydropyrazino[1,2-b]pyridazine-3,5-dione is sourced from PubChem (CID 122532388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).