7-(3,5-dimethylphenyl)-3-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]-[1,2,4]triazolo[4,3-a]pyrazin-8-one

C25H27N7O2 — CID 46341288

About 7-(3,5-dimethylphenyl)-3-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]-[1,2,4]triazolo[4,3-a]pyrazin-8-one

7-(3,5-dimethylphenyl)-3-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]-[1,2,4]triazolo[4,3-a]pyrazin-8-one (PubChem CID 46341288) has the molecular formula C25H27N7O2 and a molecular weight of 457.54 g/mol. Its IUPAC name is 7-(3,5-dimethylphenyl)-3-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]-[1,2,4]triazolo[4,3-a]pyrazin-8-one.

Molecular Properties

• Compound Name: 7-(3,5-dimethylphenyl)-3-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]-[1,2,4]triazolo[4,3-a]pyrazin-8-one
• PubChem CID: 46341288
• Molecular Formula: C25H27N7O2
• Molecular Weight: 457.54 g/mol
• Exact Mass: 457.22
• IUPAC Name: 7-(3,5-dimethylphenyl)-3-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]-[1,2,4]triazolo[4,3-a]pyrazin-8-one
• SMILES: Cc1cc(C)cc(-n2ccn3c(CCC(=O)N4CCN(c5ccccn5)CC4)nnc3c2=O)c1
• InChI: InChI=1S/C25H27N7O2/c1-18-15-19(2)17-20(16-18)31-13-14-32-22(27-28-24(32)25(31)34)6-7-23(33)30-11-9-29(10-12-30)21-5-3-4-8-26-21/h3-5,8,13-17H,6-7,9-12H2,1-2H3
• InChIKey: YXDWYIGRRHYFMM-UHFFFAOYSA-N
• XLogP: 2.17
• TPSA: 88.63 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	457.54
LogP ≤ 5	2.17
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 7-(3,5-dimethylphenyl)-3-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]-[1,2,4]triazolo[4,3-a]pyrazin-8-one?

The IUPAC name of 7-(3,5-dimethylphenyl)-3-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]-[1,2,4]triazolo[4,3-a]pyrazin-8-one (CID 46341288) is 7-(3,5-dimethylphenyl)-3-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]-[1,2,4]triazolo[4,3-a]pyrazin-8-one.

What is the SMILES notation for 7-(3,5-dimethylphenyl)-3-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]-[1,2,4]triazolo[4,3-a]pyrazin-8-one?

The canonical SMILES for 7-(3,5-dimethylphenyl)-3-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]-[1,2,4]triazolo[4,3-a]pyrazin-8-one is Cc1cc(C)cc(-n2ccn3c(CCC(=O)N4CCN(c5ccccn5)CC4)nnc3c2=O)c1.

What is the InChIKey of 7-(3,5-dimethylphenyl)-3-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]-[1,2,4]triazolo[4,3-a]pyrazin-8-one?

The InChIKey is YXDWYIGRRHYFMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N7O2/c1-18-15-19(2)17-20(16-18)31-13-14-32-22(27-28-24(32)25(31)34)6-7-23(33)30-11-9-29(10-12-30)21-5-3-4-8-26-21/h3-5,8,13-17H,6-7,9-12H2,1-2H3.

What are the key properties of 7-(3,5-dimethylphenyl)-3-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]-[1,2,4]triazolo[4,3-a]pyrazin-8-one?

7-(3,5-dimethylphenyl)-3-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]-[1,2,4]triazolo[4,3-a]pyrazin-8-one has a molecular weight of 457.54 g/mol, XLogP of 2.17, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 7-(3,5-dimethylphenyl)-3-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]-[1,2,4]triazolo[4,3-a]pyrazin-8-one is sourced from PubChem (CID 46341288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).