2-[4-[[5-(1-acetylpiperidin-4-yl)-6-oxo-1H-pyridazin-3-yl]oxy]-3,5-dichlorophenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile

C21H17Cl2N7O5 — CID 166847864

About 2-[4-[[5-(1-acetylpiperidin-4-yl)-6-oxo-1H-pyridazin-3-yl]oxy]-3,5-dichlorophenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile

2-[4-[[5-(1-acetylpiperidin-4-yl)-6-oxo-1H-pyridazin-3-yl]oxy]-3,5-dichlorophenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile (PubChem CID 166847864) has the molecular formula C21H17Cl2N7O5 and a molecular weight of 518.32 g/mol. Its IUPAC name is 2-[4-[[5-(1-acetylpiperidin-4-yl)-6-oxo-1H-pyridazin-3-yl]oxy]-3,5-dichlorophenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile.

Molecular Properties

• Compound Name: 2-[4-[[5-(1-acetylpiperidin-4-yl)-6-oxo-1H-pyridazin-3-yl]oxy]-3,5-dichlorophenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile
• PubChem CID: 166847864
• Molecular Formula: C21H17Cl2N7O5
• Molecular Weight: 518.32 g/mol
• Exact Mass: 517.07
• IUPAC Name: 2-[4-[[5-(1-acetylpiperidin-4-yl)-6-oxo-1H-pyridazin-3-yl]oxy]-3,5-dichlorophenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile
• SMILES: CC(=O)N1CCC(c2cc(Oc3c(Cl)cc(-n4nc(C#N)c(=O)[nH]c4=O)cc3Cl)n[nH]c2=O)CC1
• InChI: InChI=1S/C21H17Cl2N7O5/c1-10(31)29-4-2-11(3-5-29)13-8-17(26-27-19(13)32)35-18-14(22)6-12(7-15(18)23)30-21(34)25-20(33)16(9-24)28-30/h6-8,11H,2-5H2,1H3,(H,27,32)(H,25,33,34)
• InChIKey: PVENZNCFFVWXGK-UHFFFAOYSA-N
• XLogP: 1.70
• TPSA: 166.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.32
LogP ≤ 5	1.70
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[5-(1-acetylpiperidin-4-yl)-6-oxo-1H-pyridazin-3-yl]oxy]-3,5-dichlorophenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile?

The IUPAC name of 2-[4-[[5-(1-acetylpiperidin-4-yl)-6-oxo-1H-pyridazin-3-yl]oxy]-3,5-dichlorophenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile (CID 166847864) is 2-[4-[[5-(1-acetylpiperidin-4-yl)-6-oxo-1H-pyridazin-3-yl]oxy]-3,5-dichlorophenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile.

What is the SMILES notation for 2-[4-[[5-(1-acetylpiperidin-4-yl)-6-oxo-1H-pyridazin-3-yl]oxy]-3,5-dichlorophenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile?

The canonical SMILES for 2-[4-[[5-(1-acetylpiperidin-4-yl)-6-oxo-1H-pyridazin-3-yl]oxy]-3,5-dichlorophenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile is CC(=O)N1CCC(c2cc(Oc3c(Cl)cc(-n4nc(C#N)c(=O)[nH]c4=O)cc3Cl)n[nH]c2=O)CC1.

What is the InChIKey of 2-[4-[[5-(1-acetylpiperidin-4-yl)-6-oxo-1H-pyridazin-3-yl]oxy]-3,5-dichlorophenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile?

The InChIKey is PVENZNCFFVWXGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17Cl2N7O5/c1-10(31)29-4-2-11(3-5-29)13-8-17(26-27-19(13)32)35-18-14(22)6-12(7-15(18)23)30-21(34)25-20(33)16(9-24)28-30/h6-8,11H,2-5H2,1H3,(H,27,32)(H,25,33,34).

What are the key properties of 2-[4-[[5-(1-acetylpiperidin-4-yl)-6-oxo-1H-pyridazin-3-yl]oxy]-3,5-dichlorophenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile?

2-[4-[[5-(1-acetylpiperidin-4-yl)-6-oxo-1H-pyridazin-3-yl]oxy]-3,5-dichlorophenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile has a molecular weight of 518.32 g/mol, XLogP of 1.70, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[5-(1-acetylpiperidin-4-yl)-6-oxo-1H-pyridazin-3-yl]oxy]-3,5-dichlorophenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile is sourced from PubChem (CID 166847864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).