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

C37H38ClF3N5OPS — CID 3464141

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

N,N-dibutyl-3-(4-chlorophenyl)-7-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]-5-phenyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]oxazaphosphinin-1-amine (PubChem CID 3464141) has the molecular formula C37H38ClF3N5OPS and a molecular weight of 724.23 g/mol. Its IUPAC name is N,N-dibutyl-3-(4-chlorophenyl)-7-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]-5-phenyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]oxazaphosphinin-1-amine.

Molecular Properties

• Compound Name: N,N-dibutyl-3-(4-chlorophenyl)-7-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]-5-phenyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]oxazaphosphinin-1-amine
• PubChem CID: 3464141
• Molecular Formula: C37H38ClF3N5OPS
• Molecular Weight: 724.23 g/mol
• Exact Mass: 723.22
• IUPAC Name: N,N-dibutyl-3-(4-chlorophenyl)-7-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]-5-phenyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]oxazaphosphinin-1-amine
• SMILES: CCCCN(CCCC)P1(=S)OC(c2ccc(Cl)cc2)=Nc2c1c(-c1cc(C)n(-c3cccc(C(F)(F)F)c3)c1C)nn2-c1ccccc1
• InChI: InChI=1S/C37H38ClF3N5OPS/c1-5-7-21-44(22-8-6-2)48(49)34-33(32-23-25(3)45(26(32)4)31-16-12-13-28(24-31)37(39,40)41)43-46(30-14-10-9-11-15-30)35(34)42-36(47-48)27-17-19-29(38)20-18-27/h9-20,23-24H,5-8,21-22H2,1-4H3
• InChIKey: LEEAERCJBMWNCI-UHFFFAOYSA-N
• XLogP: 10.56
• TPSA: 47.58 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	724.23
LogP ≤ 5	10.56
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 N,N-dibutyl-3-(4-chlorophenyl)-7-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]-5-phenyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]oxazaphosphinin-1-amine?

The IUPAC name of N,N-dibutyl-3-(4-chlorophenyl)-7-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]-5-phenyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]oxazaphosphinin-1-amine (CID 3464141) is N,N-dibutyl-3-(4-chlorophenyl)-7-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]-5-phenyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]oxazaphosphinin-1-amine.

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

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

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

The InChIKey is LEEAERCJBMWNCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H38ClF3N5OPS/c1-5-7-21-44(22-8-6-2)48(49)34-33(32-23-25(3)45(26(32)4)31-16-12-13-28(24-31)37(39,40)41)43-46(30-14-10-9-11-15-30)35(34)42-36(47-48)27-17-19-29(38)20-18-27/h9-20,23-24H,5-8,21-22H2,1-4H3.

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

N,N-dibutyl-3-(4-chlorophenyl)-7-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]-5-phenyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]oxazaphosphinin-1-amine has a molecular weight of 724.23 g/mol, XLogP of 10.56, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N,N-dibutyl-3-(4-chlorophenyl)-7-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]-5-phenyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]oxazaphosphinin-1-amine is sourced from PubChem (CID 3464141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).