7-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-1-morpholin-4-yl-3-(4-nitrophenyl)-5-phenyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]oxazaphosphinine

C32H28FN6O4PS — CID 3522968

About 7-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-1-morpholin-4-yl-3-(4-nitrophenyl)-5-phenyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]oxazaphosphinine

7-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-1-morpholin-4-yl-3-(4-nitrophenyl)-5-phenyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]oxazaphosphinine (PubChem CID 3522968) has the molecular formula C32H28FN6O4PS and a molecular weight of 642.65 g/mol. Its IUPAC name is 7-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-1-morpholin-4-yl-3-(4-nitrophenyl)-5-phenyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]oxazaphosphinine.

Molecular Properties

• Compound Name: 7-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-1-morpholin-4-yl-3-(4-nitrophenyl)-5-phenyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]oxazaphosphinine
• PubChem CID: 3522968
• Molecular Formula: C32H28FN6O4PS
• Molecular Weight: 642.65 g/mol
• Exact Mass: 642.16
• IUPAC Name: 7-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-1-morpholin-4-yl-3-(4-nitrophenyl)-5-phenyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]oxazaphosphinine
• SMILES: Cc1cc(-c2nn(-c3ccccc3)c3c2P(=S)(N2CCOCC2)OC(c2ccc([N+](=O)[O-])cc2)=N3)c(C)n1-c1ccccc1F
• InChI: InChI=1S/C32H28FN6O4PS/c1-21-20-26(22(2)37(21)28-11-7-6-10-27(28)33)29-30-31(38(35-29)24-8-4-3-5-9-24)34-32(23-12-14-25(15-13-23)39(40)41)43-44(30,45)36-16-18-42-19-17-36/h3-15,20H,16-19H2,1-2H3
• InChIKey: QRKPDOIKUFVFIM-UHFFFAOYSA-N
• XLogP: 6.37
• TPSA: 99.95 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	642.65
LogP ≤ 5	6.37
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'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 7-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-1-morpholin-4-yl-3-(4-nitrophenyl)-5-phenyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]oxazaphosphinine?

The IUPAC name of 7-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-1-morpholin-4-yl-3-(4-nitrophenyl)-5-phenyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]oxazaphosphinine (CID 3522968) is 7-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-1-morpholin-4-yl-3-(4-nitrophenyl)-5-phenyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]oxazaphosphinine.

What is the SMILES notation for 7-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-1-morpholin-4-yl-3-(4-nitrophenyl)-5-phenyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]oxazaphosphinine?

The canonical SMILES for 7-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-1-morpholin-4-yl-3-(4-nitrophenyl)-5-phenyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]oxazaphosphinine is Cc1cc(-c2nn(-c3ccccc3)c3c2P(=S)(N2CCOCC2)OC(c2ccc([N+](=O)[O-])cc2)=N3)c(C)n1-c1ccccc1F.

What is the InChIKey of 7-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-1-morpholin-4-yl-3-(4-nitrophenyl)-5-phenyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]oxazaphosphinine?

The InChIKey is QRKPDOIKUFVFIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H28FN6O4PS/c1-21-20-26(22(2)37(21)28-11-7-6-10-27(28)33)29-30-31(38(35-29)24-8-4-3-5-9-24)34-32(23-12-14-25(15-13-23)39(40)41)43-44(30,45)36-16-18-42-19-17-36/h3-15,20H,16-19H2,1-2H3.

What are the key properties of 7-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-1-morpholin-4-yl-3-(4-nitrophenyl)-5-phenyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]oxazaphosphinine?

7-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-1-morpholin-4-yl-3-(4-nitrophenyl)-5-phenyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]oxazaphosphinine has a molecular weight of 642.65 g/mol, XLogP of 6.37, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-1-morpholin-4-yl-3-(4-nitrophenyl)-5-phenyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]oxazaphosphinine is sourced from PubChem (CID 3522968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).