3-(4-bromophenyl)-7-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]-N,N-diethyl-5-phenyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]oxazaphosphinin-1-amine

C33H30BrF3N5OPS — CID 4140543

About 3-(4-bromophenyl)-7-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]-N,N-diethyl-5-phenyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]oxazaphosphinin-1-amine

3-(4-bromophenyl)-7-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]-N,N-diethyl-5-phenyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]oxazaphosphinin-1-amine (PubChem CID 4140543) has the molecular formula C33H30BrF3N5OPS and a molecular weight of 712.58 g/mol. Its IUPAC name is 3-(4-bromophenyl)-7-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]-N,N-diethyl-5-phenyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]oxazaphosphinin-1-amine.

Molecular Properties

• Compound Name: 3-(4-bromophenyl)-7-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]-N,N-diethyl-5-phenyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]oxazaphosphinin-1-amine
• PubChem CID: 4140543
• Molecular Formula: C33H30BrF3N5OPS
• Molecular Weight: 712.58 g/mol
• Exact Mass: 711.10
• IUPAC Name: 3-(4-bromophenyl)-7-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]-N,N-diethyl-5-phenyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]oxazaphosphinin-1-amine
• SMILES: CCN(CC)P1(=S)OC(c2ccc(Br)cc2)=Nc2c1c(-c1cc(C)n(-c3cccc(C(F)(F)F)c3)c1C)nn2-c1ccccc1
• InChI: InChI=1S/C33H30BrF3N5OPS/c1-5-40(6-2)44(45)30-29(28-19-21(3)41(22(28)4)27-14-10-11-24(20-27)33(35,36)37)39-42(26-12-8-7-9-13-26)31(30)38-32(43-44)23-15-17-25(34)18-16-23/h7-20H,5-6H2,1-4H3
• InChIKey: ZUNGWWVXVVIHOX-UHFFFAOYSA-N
• XLogP: 9.11
• TPSA: 47.58 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	712.58
LogP ≤ 5	9.11
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

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]-N,N-diethyl-5-phenyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]oxazaphosphinin-1-amine?

The IUPAC name of 3-(4-bromophenyl)-7-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]-N,N-diethyl-5-phenyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]oxazaphosphinin-1-amine (CID 4140543) is 3-(4-bromophenyl)-7-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]-N,N-diethyl-5-phenyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]oxazaphosphinin-1-amine.

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

The canonical SMILES for 3-(4-bromophenyl)-7-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]-N,N-diethyl-5-phenyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]oxazaphosphinin-1-amine is CCN(CC)P1(=S)OC(c2ccc(Br)cc2)=Nc2c1c(-c1cc(C)n(-c3cccc(C(F)(F)F)c3)c1C)nn2-c1ccccc1.

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

The InChIKey is ZUNGWWVXVVIHOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H30BrF3N5OPS/c1-5-40(6-2)44(45)30-29(28-19-21(3)41(22(28)4)27-14-10-11-24(20-27)33(35,36)37)39-42(26-12-8-7-9-13-26)31(30)38-32(43-44)23-15-17-25(34)18-16-23/h7-20H,5-6H2,1-4H3.

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

3-(4-bromophenyl)-7-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]-N,N-diethyl-5-phenyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]oxazaphosphinin-1-amine has a molecular weight of 712.58 g/mol, XLogP of 9.11, 7 rotatable bonds, 0 hydrogen bond donors, and 6 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]-N,N-diethyl-5-phenyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]oxazaphosphinin-1-amine is sourced from PubChem (CID 4140543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).