2-(3-chlorophenyl)-5-[4-[ethoxy(nitro)phosphoryl]piperazin-1-yl]-4-[(1-methylcyclopropyl)methoxy]pyridazin-3-one

C21H27ClN5O6P — CID 145479018

About 2-(3-chlorophenyl)-5-[4-[ethoxy(nitro)phosphoryl]piperazin-1-yl]-4-[(1-methylcyclopropyl)methoxy]pyridazin-3-one

2-(3-chlorophenyl)-5-[4-[ethoxy(nitro)phosphoryl]piperazin-1-yl]-4-[(1-methylcyclopropyl)methoxy]pyridazin-3-one (PubChem CID 145479018) has the molecular formula C21H27ClN5O6P and a molecular weight of 511.90 g/mol. Its IUPAC name is 2-(3-chlorophenyl)-5-[4-[ethoxy(nitro)phosphoryl]piperazin-1-yl]-4-[(1-methylcyclopropyl)methoxy]pyridazin-3-one.

Molecular Properties

• Compound Name: 2-(3-chlorophenyl)-5-[4-[ethoxy(nitro)phosphoryl]piperazin-1-yl]-4-[(1-methylcyclopropyl)methoxy]pyridazin-3-one
• PubChem CID: 145479018
• Molecular Formula: C21H27ClN5O6P
• Molecular Weight: 511.90 g/mol
• Exact Mass: 511.14
• IUPAC Name: 2-(3-chlorophenyl)-5-[4-[ethoxy(nitro)phosphoryl]piperazin-1-yl]-4-[(1-methylcyclopropyl)methoxy]pyridazin-3-one
• SMILES: CCOP(=O)(N1CCN(c2cnn(-c3cccc(Cl)c3)c(=O)c2OCC2(C)CC2)CC1)[N+](=O)[O-]
• InChI: InChI=1S/C21H27ClN5O6P/c1-3-33-34(31,27(29)30)25-11-9-24(10-12-25)18-14-23-26(17-6-4-5-16(22)13-17)20(28)19(18)32-15-21(2)7-8-21/h4-6,13-14H,3,7-12,15H2,1-2H3
• InChIKey: YTISHBFZIUHYEH-UHFFFAOYSA-N
• XLogP: 3.61
• TPSA: 120.04 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.90
LogP ≤ 5	3.61
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(3-chlorophenyl)-5-[4-[ethoxy(nitro)phosphoryl]piperazin-1-yl]-4-[(1-methylcyclopropyl)methoxy]pyridazin-3-one?

The IUPAC name of 2-(3-chlorophenyl)-5-[4-[ethoxy(nitro)phosphoryl]piperazin-1-yl]-4-[(1-methylcyclopropyl)methoxy]pyridazin-3-one (CID 145479018) is 2-(3-chlorophenyl)-5-[4-[ethoxy(nitro)phosphoryl]piperazin-1-yl]-4-[(1-methylcyclopropyl)methoxy]pyridazin-3-one.

What is the SMILES notation for 2-(3-chlorophenyl)-5-[4-[ethoxy(nitro)phosphoryl]piperazin-1-yl]-4-[(1-methylcyclopropyl)methoxy]pyridazin-3-one?

The canonical SMILES for 2-(3-chlorophenyl)-5-[4-[ethoxy(nitro)phosphoryl]piperazin-1-yl]-4-[(1-methylcyclopropyl)methoxy]pyridazin-3-one is CCOP(=O)(N1CCN(c2cnn(-c3cccc(Cl)c3)c(=O)c2OCC2(C)CC2)CC1)[N+](=O)[O-].

What is the InChIKey of 2-(3-chlorophenyl)-5-[4-[ethoxy(nitro)phosphoryl]piperazin-1-yl]-4-[(1-methylcyclopropyl)methoxy]pyridazin-3-one?

The InChIKey is YTISHBFZIUHYEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27ClN5O6P/c1-3-33-34(31,27(29)30)25-11-9-24(10-12-25)18-14-23-26(17-6-4-5-16(22)13-17)20(28)19(18)32-15-21(2)7-8-21/h4-6,13-14H,3,7-12,15H2,1-2H3.

What are the key properties of 2-(3-chlorophenyl)-5-[4-[ethoxy(nitro)phosphoryl]piperazin-1-yl]-4-[(1-methylcyclopropyl)methoxy]pyridazin-3-one?

2-(3-chlorophenyl)-5-[4-[ethoxy(nitro)phosphoryl]piperazin-1-yl]-4-[(1-methylcyclopropyl)methoxy]pyridazin-3-one has a molecular weight of 511.90 g/mol, XLogP of 3.61, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3-chlorophenyl)-5-[4-[ethoxy(nitro)phosphoryl]piperazin-1-yl]-4-[(1-methylcyclopropyl)methoxy]pyridazin-3-one is sourced from PubChem (CID 145479018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).