6-(3,5-dimethylpyrazol-1-yl)-2-[1-oxo-1-[4-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]propan-2-yl]pyridazin-3-one

C22H25N11O2 — CID 90626682

About 6-(3,5-dimethylpyrazol-1-yl)-2-[1-oxo-1-[4-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]propan-2-yl]pyridazin-3-one

6-(3,5-dimethylpyrazol-1-yl)-2-[1-oxo-1-[4-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]propan-2-yl]pyridazin-3-one (PubChem CID 90626682) has the molecular formula C22H25N11O2 and a molecular weight of 475.52 g/mol. Its IUPAC name is 6-(3,5-dimethylpyrazol-1-yl)-2-[1-oxo-1-[4-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]propan-2-yl]pyridazin-3-one.

Molecular Properties

• Compound Name: 6-(3,5-dimethylpyrazol-1-yl)-2-[1-oxo-1-[4-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]propan-2-yl]pyridazin-3-one
• PubChem CID: 90626682
• Molecular Formula: C22H25N11O2
• Molecular Weight: 475.52 g/mol
• Exact Mass: 475.22
• IUPAC Name: 6-(3,5-dimethylpyrazol-1-yl)-2-[1-oxo-1-[4-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]propan-2-yl]pyridazin-3-one
• SMILES: Cc1cc(C)n(-c2ccc(=O)n(C(C)C(=O)N3CCN(c4cc(-n5cncn5)ncn4)CC3)n2)n1
• InChI: InChI=1S/C22H25N11O2/c1-15-10-16(2)32(27-15)18-4-5-21(34)33(28-18)17(3)22(35)30-8-6-29(7-9-30)19-11-20(25-13-24-19)31-14-23-12-26-31/h4-5,10-14,17H,6-9H2,1-3H3
• InChIKey: BCYIIIYJRQHXPP-UHFFFAOYSA-N
• XLogP: 0.33
• TPSA: 132.75 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	475.52
LogP ≤ 5	0.33
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 6-(3,5-dimethylpyrazol-1-yl)-2-[1-oxo-1-[4-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]propan-2-yl]pyridazin-3-one?

The IUPAC name of 6-(3,5-dimethylpyrazol-1-yl)-2-[1-oxo-1-[4-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]propan-2-yl]pyridazin-3-one (CID 90626682) is 6-(3,5-dimethylpyrazol-1-yl)-2-[1-oxo-1-[4-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]propan-2-yl]pyridazin-3-one.

What is the SMILES notation for 6-(3,5-dimethylpyrazol-1-yl)-2-[1-oxo-1-[4-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]propan-2-yl]pyridazin-3-one?

The canonical SMILES for 6-(3,5-dimethylpyrazol-1-yl)-2-[1-oxo-1-[4-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]propan-2-yl]pyridazin-3-one is Cc1cc(C)n(-c2ccc(=O)n(C(C)C(=O)N3CCN(c4cc(-n5cncn5)ncn4)CC3)n2)n1.

What is the InChIKey of 6-(3,5-dimethylpyrazol-1-yl)-2-[1-oxo-1-[4-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]propan-2-yl]pyridazin-3-one?

The InChIKey is BCYIIIYJRQHXPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N11O2/c1-15-10-16(2)32(27-15)18-4-5-21(34)33(28-18)17(3)22(35)30-8-6-29(7-9-30)19-11-20(25-13-24-19)31-14-23-12-26-31/h4-5,10-14,17H,6-9H2,1-3H3.

What are the key properties of 6-(3,5-dimethylpyrazol-1-yl)-2-[1-oxo-1-[4-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]propan-2-yl]pyridazin-3-one?

6-(3,5-dimethylpyrazol-1-yl)-2-[1-oxo-1-[4-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]propan-2-yl]pyridazin-3-one has a molecular weight of 475.52 g/mol, XLogP of 0.33, 5 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(3,5-dimethylpyrazol-1-yl)-2-[1-oxo-1-[4-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]propan-2-yl]pyridazin-3-one is sourced from PubChem (CID 90626682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).