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

C36H34ClF3N5OPS — CID 3491464

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

3-(4-chlorophenyl)-7-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]-1-(2-ethylpiperidin-1-yl)-5-phenyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]oxazaphosphinine (PubChem CID 3491464) has the molecular formula C36H34ClF3N5OPS and a molecular weight of 708.19 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-7-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]-1-(2-ethylpiperidin-1-yl)-5-phenyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]oxazaphosphinine.

Molecular Properties

• Compound Name: 3-(4-chlorophenyl)-7-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]-1-(2-ethylpiperidin-1-yl)-5-phenyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]oxazaphosphinine
• PubChem CID: 3491464
• Molecular Formula: C36H34ClF3N5OPS
• Molecular Weight: 708.19 g/mol
• Exact Mass: 707.19
• IUPAC Name: 3-(4-chlorophenyl)-7-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]-1-(2-ethylpiperidin-1-yl)-5-phenyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]oxazaphosphinine
• SMILES: CCC1CCCCN1P1(=S)OC(c2ccc(Cl)cc2)=Nc2c1c(-c1cc(C)n(-c3cccc(C(F)(F)F)c3)c1C)nn2-c1ccccc1
• InChI: InChI=1S/C36H34ClF3N5OPS/c1-4-28-12-8-9-20-43(28)47(48)33-32(31-21-23(2)44(24(31)3)30-15-10-11-26(22-30)36(38,39)40)42-45(29-13-6-5-7-14-29)34(33)41-35(46-47)25-16-18-27(37)19-17-25/h5-7,10-11,13-19,21-22,28H,4,8-9,12,20H2,1-3H3
• InChIKey: QVYXDAJXZPZSKT-UHFFFAOYSA-N
• XLogP: 9.93
• TPSA: 47.58 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	708.19
LogP ≤ 5	9.93
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-chlorophenyl)-7-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]-1-(2-ethylpiperidin-1-yl)-5-phenyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]oxazaphosphinine?

The IUPAC name of 3-(4-chlorophenyl)-7-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]-1-(2-ethylpiperidin-1-yl)-5-phenyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]oxazaphosphinine (CID 3491464) is 3-(4-chlorophenyl)-7-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]-1-(2-ethylpiperidin-1-yl)-5-phenyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]oxazaphosphinine.

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

The canonical SMILES for 3-(4-chlorophenyl)-7-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]-1-(2-ethylpiperidin-1-yl)-5-phenyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]oxazaphosphinine is CCC1CCCCN1P1(=S)OC(c2ccc(Cl)cc2)=Nc2c1c(-c1cc(C)n(-c3cccc(C(F)(F)F)c3)c1C)nn2-c1ccccc1.

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

The InChIKey is QVYXDAJXZPZSKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H34ClF3N5OPS/c1-4-28-12-8-9-20-43(28)47(48)33-32(31-21-23(2)44(24(31)3)30-15-10-11-26(22-30)36(38,39)40)42-45(29-13-6-5-7-14-29)34(33)41-35(46-47)25-16-18-27(37)19-17-25/h5-7,10-11,13-19,21-22,28H,4,8-9,12,20H2,1-3H3.

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

3-(4-chlorophenyl)-7-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]-1-(2-ethylpiperidin-1-yl)-5-phenyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]oxazaphosphinine has a molecular weight of 708.19 g/mol, XLogP of 9.93, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(4-chlorophenyl)-7-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]-1-(2-ethylpiperidin-1-yl)-5-phenyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]oxazaphosphinine is sourced from PubChem (CID 3491464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).