3-(4-bromophenyl)-7-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]-1-morpholin-4-yl-5-phenyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]oxazaphosphinine

C33H28BrF3N5O2PS — CID 4112577

About 3-(4-bromophenyl)-7-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]-1-morpholin-4-yl-5-phenyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]oxazaphosphinine

3-(4-bromophenyl)-7-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]-1-morpholin-4-yl-5-phenyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]oxazaphosphinine (PubChem CID 4112577) has the molecular formula C33H28BrF3N5O2PS and a molecular weight of 726.56 g/mol. Its IUPAC name is 3-(4-bromophenyl)-7-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]-1-morpholin-4-yl-5-phenyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]oxazaphosphinine.

Molecular Properties

• Compound Name: 3-(4-bromophenyl)-7-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]-1-morpholin-4-yl-5-phenyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]oxazaphosphinine
• PubChem CID: 4112577
• Molecular Formula: C33H28BrF3N5O2PS
• Molecular Weight: 726.56 g/mol
• Exact Mass: 725.08
• IUPAC Name: 3-(4-bromophenyl)-7-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]-1-morpholin-4-yl-5-phenyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]oxazaphosphinine
• SMILES: Cc1cc(-c2nn(-c3ccccc3)c3c2P(=S)(N2CCOCC2)OC(c2ccc(Br)cc2)=N3)c(C)n1-c1cccc(C(F)(F)F)c1
• InChI: InChI=1S/C33H28BrF3N5O2PS/c1-21-19-28(22(2)41(21)27-10-6-7-24(20-27)33(35,36)37)29-30-31(42(39-29)26-8-4-3-5-9-26)38-32(23-11-13-25(34)14-12-23)44-45(30,46)40-15-17-43-18-16-40/h3-14,19-20H,15-18H2,1-2H3
• InChIKey: QPHQTZZFKZNDHI-UHFFFAOYSA-N
• XLogP: 8.10
• TPSA: 56.81 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	726.56
LogP ≤ 5	8.10
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromophenyl)-7-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]-1-morpholin-4-yl-5-phenyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]oxazaphosphinine?

The IUPAC name of 3-(4-bromophenyl)-7-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]-1-morpholin-4-yl-5-phenyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]oxazaphosphinine (CID 4112577) is 3-(4-bromophenyl)-7-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]-1-morpholin-4-yl-5-phenyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]oxazaphosphinine.

What is the SMILES notation for 3-(4-bromophenyl)-7-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]-1-morpholin-4-yl-5-phenyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]oxazaphosphinine?

The canonical SMILES for 3-(4-bromophenyl)-7-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]-1-morpholin-4-yl-5-phenyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]oxazaphosphinine is Cc1cc(-c2nn(-c3ccccc3)c3c2P(=S)(N2CCOCC2)OC(c2ccc(Br)cc2)=N3)c(C)n1-c1cccc(C(F)(F)F)c1.

What is the InChIKey of 3-(4-bromophenyl)-7-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]-1-morpholin-4-yl-5-phenyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]oxazaphosphinine?

The InChIKey is QPHQTZZFKZNDHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H28BrF3N5O2PS/c1-21-19-28(22(2)41(21)27-10-6-7-24(20-27)33(35,36)37)29-30-31(42(39-29)26-8-4-3-5-9-26)38-32(23-11-13-25(34)14-12-23)44-45(30,46)40-15-17-43-18-16-40/h3-14,19-20H,15-18H2,1-2H3.

What are the key properties of 3-(4-bromophenyl)-7-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]-1-morpholin-4-yl-5-phenyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]oxazaphosphinine?

3-(4-bromophenyl)-7-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]-1-morpholin-4-yl-5-phenyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]oxazaphosphinine has a molecular weight of 726.56 g/mol, XLogP of 8.10, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(4-bromophenyl)-7-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]-1-morpholin-4-yl-5-phenyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]oxazaphosphinine is sourced from PubChem (CID 4112577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).