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

C26H21Cl2N7O4 — CID 163997078

About 2-[4-[[5-(1-benzylpiperidin-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-benzylpiperidin-4-yl)-6-oxo-1H-pyridazin-3-yl]oxy]-3,5-dichlorophenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile (PubChem CID 163997078) has the molecular formula C26H21Cl2N7O4 and a molecular weight of 566.41 g/mol. Its IUPAC name is 2-[4-[[5-(1-benzylpiperidin-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-benzylpiperidin-4-yl)-6-oxo-1H-pyridazin-3-yl]oxy]-3,5-dichlorophenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile
• PubChem CID: 163997078
• Molecular Formula: C26H21Cl2N7O4
• Molecular Weight: 566.41 g/mol
• Exact Mass: 565.10
• IUPAC Name: 2-[4-[[5-(1-benzylpiperidin-4-yl)-6-oxo-1H-pyridazin-3-yl]oxy]-3,5-dichlorophenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile
• SMILES: N#Cc1nn(-c2cc(Cl)c(Oc3cc(C4CCN(Cc5ccccc5)CC4)c(=O)[nH]n3)c(Cl)c2)c(=O)[nH]c1=O
• InChI: InChI=1S/C26H21Cl2N7O4/c27-19-10-17(35-26(38)30-25(37)21(13-29)33-35)11-20(28)23(19)39-22-12-18(24(36)32-31-22)16-6-8-34(9-7-16)14-15-4-2-1-3-5-15/h1-5,10-12,16H,6-9,14H2,(H,32,36)(H,30,37,38)
• InChIKey: UFQFKNIJFMRZJW-UHFFFAOYSA-N
• XLogP: 3.35
• TPSA: 149.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	566.41
LogP ≤ 5	3.35
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[5-(1-benzylpiperidin-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-benzylpiperidin-4-yl)-6-oxo-1H-pyridazin-3-yl]oxy]-3,5-dichlorophenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile (CID 163997078) is 2-[4-[[5-(1-benzylpiperidin-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-benzylpiperidin-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-benzylpiperidin-4-yl)-6-oxo-1H-pyridazin-3-yl]oxy]-3,5-dichlorophenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile is N#Cc1nn(-c2cc(Cl)c(Oc3cc(C4CCN(Cc5ccccc5)CC4)c(=O)[nH]n3)c(Cl)c2)c(=O)[nH]c1=O.

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

The InChIKey is UFQFKNIJFMRZJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21Cl2N7O4/c27-19-10-17(35-26(38)30-25(37)21(13-29)33-35)11-20(28)23(19)39-22-12-18(24(36)32-31-22)16-6-8-34(9-7-16)14-15-4-2-1-3-5-15/h1-5,10-12,16H,6-9,14H2,(H,32,36)(H,30,37,38).

What are the key properties of 2-[4-[[5-(1-benzylpiperidin-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-benzylpiperidin-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 566.41 g/mol, XLogP of 3.35, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[5-(1-benzylpiperidin-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 163997078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).