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

C33H31BrFN6OPS — CID 4171286

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

3-(4-bromophenyl)-7-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-1-(4-methylpiperazin-1-yl)-5-phenyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]oxazaphosphinine (PubChem CID 4171286) has the molecular formula C33H31BrFN6OPS and a molecular weight of 689.60 g/mol. Its IUPAC name is 3-(4-bromophenyl)-7-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-1-(4-methylpiperazin-1-yl)-5-phenyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]oxazaphosphinine.

Molecular Properties

• Compound Name: 3-(4-bromophenyl)-7-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-1-(4-methylpiperazin-1-yl)-5-phenyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]oxazaphosphinine
• PubChem CID: 4171286
• Molecular Formula: C33H31BrFN6OPS
• Molecular Weight: 689.60 g/mol
• Exact Mass: 688.12
• IUPAC Name: 3-(4-bromophenyl)-7-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-1-(4-methylpiperazin-1-yl)-5-phenyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]oxazaphosphinine
• SMILES: Cc1cc(-c2nn(-c3ccccc3)c3c2P(=S)(N2CCN(C)CC2)OC(c2ccc(Br)cc2)=N3)c(C)n1-c1ccc(F)cc1
• InChI: InChI=1S/C33H31BrFN6OPS/c1-22-21-29(23(2)40(22)27-15-13-26(35)14-16-27)30-31-32(41(37-30)28-7-5-4-6-8-28)36-33(24-9-11-25(34)12-10-24)42-43(31,44)39-19-17-38(3)18-20-39/h4-16,21H,17-20H2,1-3H3
• InChIKey: BVUYJTFBHGYQST-UHFFFAOYSA-N
• XLogP: 7.14
• TPSA: 50.82 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	689.60
LogP ≤ 5	7.14
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-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-1-(4-methylpiperazin-1-yl)-5-phenyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]oxazaphosphinine?

The IUPAC name of 3-(4-bromophenyl)-7-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-1-(4-methylpiperazin-1-yl)-5-phenyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]oxazaphosphinine (CID 4171286) is 3-(4-bromophenyl)-7-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-1-(4-methylpiperazin-1-yl)-5-phenyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]oxazaphosphinine.

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

The canonical SMILES for 3-(4-bromophenyl)-7-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-1-(4-methylpiperazin-1-yl)-5-phenyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]oxazaphosphinine is Cc1cc(-c2nn(-c3ccccc3)c3c2P(=S)(N2CCN(C)CC2)OC(c2ccc(Br)cc2)=N3)c(C)n1-c1ccc(F)cc1.

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

The InChIKey is BVUYJTFBHGYQST-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H31BrFN6OPS/c1-22-21-29(23(2)40(22)27-15-13-26(35)14-16-27)30-31-32(41(37-30)28-7-5-4-6-8-28)36-33(24-9-11-25(34)12-10-24)42-43(31,44)39-19-17-38(3)18-20-39/h4-16,21H,17-20H2,1-3H3.

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

3-(4-bromophenyl)-7-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-1-(4-methylpiperazin-1-yl)-5-phenyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]oxazaphosphinine has a molecular weight of 689.60 g/mol, XLogP of 7.14, 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-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-1-(4-methylpiperazin-1-yl)-5-phenyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]oxazaphosphinine is sourced from PubChem (CID 4171286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).