4-chloro-2-iodophosphanyl-5-[4-[[6-oxo-1-(2,2,2-trifluoroethyl)-2-pyridinyl]methyl]piperazin-1-yl]pyridazin-3-one;ethane

C18H23ClF3IN5O2P — CID 142547117

About 4-chloro-2-iodophosphanyl-5-[4-[[6-oxo-1-(2,2,2-trifluoroethyl)-2-pyridinyl]methyl]piperazin-1-yl]pyridazin-3-one;ethane

4-chloro-2-iodophosphanyl-5-[4-[[6-oxo-1-(2,2,2-trifluoroethyl)-2-pyridinyl]methyl]piperazin-1-yl]pyridazin-3-one;ethane (PubChem CID 142547117) has the molecular formula C18H23ClF3IN5O2P and a molecular weight of 591.74 g/mol. Its IUPAC name is 4-chloro-2-iodophosphanyl-5-[4-[[6-oxo-1-(2,2,2-trifluoroethyl)-2-pyridinyl]methyl]piperazin-1-yl]pyridazin-3-one;ethane.

Molecular Properties

• Compound Name: 4-chloro-2-iodophosphanyl-5-[4-[[6-oxo-1-(2,2,2-trifluoroethyl)-2-pyridinyl]methyl]piperazin-1-yl]pyridazin-3-one;ethane
• PubChem CID: 142547117
• Molecular Formula: C18H23ClF3IN5O2P
• Molecular Weight: 591.74 g/mol
• Exact Mass: 591.03
• IUPAC Name: 4-chloro-2-iodophosphanyl-5-[4-[[6-oxo-1-(2,2,2-trifluoroethyl)-2-pyridinyl]methyl]piperazin-1-yl]pyridazin-3-one;ethane
• SMILES: CC.O=c1c(Cl)c(N2CCN(Cc3cccc(=O)n3CC(F)(F)F)CC2)cnn1PI
• InChI: InChI=1S/C16H17ClF3IN5O2P.C2H6/c17-14-12(8-22-26(29-21)15(14)28)24-6-4-23(5-7-24)9-11-2-1-3-13(27)25(11)10-16(18,19)20;1-2/h1-3,8,29H,4-7,9-10H2;1-2H3
• InChIKey: DTNOJBOGRBWXQH-UHFFFAOYSA-N
• XLogP: 3.76
• TPSA: 63.37 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	591.74
LogP ≤ 5	3.76
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-iodophosphanyl-5-[4-[[6-oxo-1-(2,2,2-trifluoroethyl)-2-pyridinyl]methyl]piperazin-1-yl]pyridazin-3-one;ethane?

The IUPAC name of 4-chloro-2-iodophosphanyl-5-[4-[[6-oxo-1-(2,2,2-trifluoroethyl)-2-pyridinyl]methyl]piperazin-1-yl]pyridazin-3-one;ethane (CID 142547117) is 4-chloro-2-iodophosphanyl-5-[4-[[6-oxo-1-(2,2,2-trifluoroethyl)-2-pyridinyl]methyl]piperazin-1-yl]pyridazin-3-one;ethane.

What is the SMILES notation for 4-chloro-2-iodophosphanyl-5-[4-[[6-oxo-1-(2,2,2-trifluoroethyl)-2-pyridinyl]methyl]piperazin-1-yl]pyridazin-3-one;ethane?

The canonical SMILES for 4-chloro-2-iodophosphanyl-5-[4-[[6-oxo-1-(2,2,2-trifluoroethyl)-2-pyridinyl]methyl]piperazin-1-yl]pyridazin-3-one;ethane is CC.O=c1c(Cl)c(N2CCN(Cc3cccc(=O)n3CC(F)(F)F)CC2)cnn1PI.

What is the InChIKey of 4-chloro-2-iodophosphanyl-5-[4-[[6-oxo-1-(2,2,2-trifluoroethyl)-2-pyridinyl]methyl]piperazin-1-yl]pyridazin-3-one;ethane?

The InChIKey is DTNOJBOGRBWXQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClF3IN5O2P.C2H6/c17-14-12(8-22-26(29-21)15(14)28)24-6-4-23(5-7-24)9-11-2-1-3-13(27)25(11)10-16(18,19)20;1-2/h1-3,8,29H,4-7,9-10H2;1-2H3.

What are the key properties of 4-chloro-2-iodophosphanyl-5-[4-[[6-oxo-1-(2,2,2-trifluoroethyl)-2-pyridinyl]methyl]piperazin-1-yl]pyridazin-3-one;ethane?

4-chloro-2-iodophosphanyl-5-[4-[[6-oxo-1-(2,2,2-trifluoroethyl)-2-pyridinyl]methyl]piperazin-1-yl]pyridazin-3-one;ethane has a molecular weight of 591.74 g/mol, XLogP of 3.76, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-2-iodophosphanyl-5-[4-[[6-oxo-1-(2,2,2-trifluoroethyl)-2-pyridinyl]methyl]piperazin-1-yl]pyridazin-3-one;ethane is sourced from PubChem (CID 142547117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).