2-[3-(4-chlorophenyl)-7-methyl-1-morpholin-4-yl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]oxazaphosphinin-5-yl]ethyl 4-chlorobenzoate

C24H23Cl2N4O4PS — CID 2316222

About 2-[3-(4-chlorophenyl)-7-methyl-1-morpholin-4-yl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]oxazaphosphinin-5-yl]ethyl 4-chlorobenzoate

2-[3-(4-chlorophenyl)-7-methyl-1-morpholin-4-yl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]oxazaphosphinin-5-yl]ethyl 4-chlorobenzoate (PubChem CID 2316222) has the molecular formula C24H23Cl2N4O4PS and a molecular weight of 565.42 g/mol. Its IUPAC name is 2-[3-(4-chlorophenyl)-7-methyl-1-morpholin-4-yl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]oxazaphosphinin-5-yl]ethyl 4-chlorobenzoate.

Molecular Properties

• Compound Name: 2-[3-(4-chlorophenyl)-7-methyl-1-morpholin-4-yl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]oxazaphosphinin-5-yl]ethyl 4-chlorobenzoate
• PubChem CID: 2316222
• Molecular Formula: C24H23Cl2N4O4PS
• Molecular Weight: 565.42 g/mol
• Exact Mass: 564.06
• IUPAC Name: 2-[3-(4-chlorophenyl)-7-methyl-1-morpholin-4-yl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]oxazaphosphinin-5-yl]ethyl 4-chlorobenzoate
• SMILES: Cc1nn(CCOC(=O)c2ccc(Cl)cc2)c2c1P(=S)(N1CCOCC1)OC(c1ccc(Cl)cc1)=N2
• InChI: InChI=1S/C24H23Cl2N4O4PS/c1-16-21-22(30(28-16)12-15-33-24(31)18-4-8-20(26)9-5-18)27-23(17-2-6-19(25)7-3-17)34-35(21,36)29-10-13-32-14-11-29/h2-9H,10-15H2,1H3
• InChIKey: NXDDSRPVHVYLEX-UHFFFAOYSA-N
• XLogP: 4.73
• TPSA: 78.18 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	565.42
LogP ≤ 5	4.73
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-chlorophenyl)-7-methyl-1-morpholin-4-yl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]oxazaphosphinin-5-yl]ethyl 4-chlorobenzoate?

The IUPAC name of 2-[3-(4-chlorophenyl)-7-methyl-1-morpholin-4-yl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]oxazaphosphinin-5-yl]ethyl 4-chlorobenzoate (CID 2316222) is 2-[3-(4-chlorophenyl)-7-methyl-1-morpholin-4-yl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]oxazaphosphinin-5-yl]ethyl 4-chlorobenzoate.

What is the SMILES notation for 2-[3-(4-chlorophenyl)-7-methyl-1-morpholin-4-yl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]oxazaphosphinin-5-yl]ethyl 4-chlorobenzoate?

The canonical SMILES for 2-[3-(4-chlorophenyl)-7-methyl-1-morpholin-4-yl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]oxazaphosphinin-5-yl]ethyl 4-chlorobenzoate is Cc1nn(CCOC(=O)c2ccc(Cl)cc2)c2c1P(=S)(N1CCOCC1)OC(c1ccc(Cl)cc1)=N2.

What is the InChIKey of 2-[3-(4-chlorophenyl)-7-methyl-1-morpholin-4-yl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]oxazaphosphinin-5-yl]ethyl 4-chlorobenzoate?

The InChIKey is NXDDSRPVHVYLEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23Cl2N4O4PS/c1-16-21-22(30(28-16)12-15-33-24(31)18-4-8-20(26)9-5-18)27-23(17-2-6-19(25)7-3-17)34-35(21,36)29-10-13-32-14-11-29/h2-9H,10-15H2,1H3.

What are the key properties of 2-[3-(4-chlorophenyl)-7-methyl-1-morpholin-4-yl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]oxazaphosphinin-5-yl]ethyl 4-chlorobenzoate?

2-[3-(4-chlorophenyl)-7-methyl-1-morpholin-4-yl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]oxazaphosphinin-5-yl]ethyl 4-chlorobenzoate has a molecular weight of 565.42 g/mol, XLogP of 4.73, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(4-chlorophenyl)-7-methyl-1-morpholin-4-yl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]oxazaphosphinin-5-yl]ethyl 4-chlorobenzoate is sourced from PubChem (CID 2316222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).