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

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

3-(4-bromophenyl)-7-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-5-phenyl-1-piperidin-1-yl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]oxazaphosphinine (PubChem CID 3497288) has the molecular formula C33H30BrFN5OPS and a molecular weight of 674.58 g/mol. Its IUPAC name is 3-(4-bromophenyl)-7-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-5-phenyl-1-piperidin-1-yl-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]-5-phenyl-1-piperidin-1-yl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]oxazaphosphinine
PubChem CID	3497288
Molecular Formula	C33H30BrFN5OPS
Molecular Weight	674.58 g/mol
Exact Mass	673.11
IUPAC Name	3-(4-bromophenyl)-7-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-5-phenyl-1-piperidin-1-yl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]oxazaphosphinine
SMILES	Cc1cc(-c2nn(-c3ccccc3)c3c2P(=S)(N2CCCCC2)OC(c2ccc(Br)cc2)=N3)c(C)n1-c1ccc(F)cc1
InChI	InChI=1S/C33H30BrFN5OPS/c1-22-21-29(23(2)39(22)27-17-15-26(35)16-18-27)30-31-32(40(37-30)28-9-5-3-6-10-28)36-33(24-11-13-25(34)14-12-24)41-42(31,43)38-19-7-4-8-20-38/h3,5-6,9-18,21H,4,7-8,19-20H2,1-2H3
InChIKey	XWBQYKPQKGTEDP-UHFFFAOYSA-N
XLogP	8.38
TPSA	47.58 Å²
H-Bond Donors
H-Bond Acceptors	6
Rotatable Bonds	5
Heavy Atoms	43
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	674.58
LogP ≤ 5	8.38
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'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromophenyl)-7-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-5-phenyl-1-piperidin-1-yl-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]-5-phenyl-1-piperidin-1-yl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]oxazaphosphinine (CID 3497288) is 3-(4-bromophenyl)-7-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-5-phenyl-1-piperidin-1-yl-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]-5-phenyl-1-piperidin-1-yl-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]-5-phenyl-1-piperidin-1-yl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]oxazaphosphinine is Cc1cc(-c2nn(-c3ccccc3)c3c2P(=S)(N2CCCCC2)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]-5-phenyl-1-piperidin-1-yl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]oxazaphosphinine?

The InChIKey is XWBQYKPQKGTEDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H30BrFN5OPS/c1-22-21-29(23(2)39(22)27-17-15-26(35)16-18-27)30-31-32(40(37-30)28-9-5-3-6-10-28)36-33(24-11-13-25(34)14-12-24)41-42(31,43)38-19-7-4-8-20-38/h3,5-6,9-18,21H,4,7-8,19-20H2,1-2H3.

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

3-(4-bromophenyl)-7-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-5-phenyl-1-piperidin-1-yl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]oxazaphosphinine has a molecular weight of 674.58 g/mol, XLogP of 8.38, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(4-bromophenyl)-7-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-5-phenyl-1-piperidin-1-yl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]oxazaphosphinine is sourced from PubChem (CID 3497288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).