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

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

1-(azepan-1-yl)-3-(4-chlorophenyl)-7-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]-5-phenyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]oxazaphosphinine (PubChem CID 3319114) has the molecular formula C35H32ClF3N5OPS and a molecular weight of 694.16 g/mol. Its IUPAC name is 1-(azepan-1-yl)-3-(4-chlorophenyl)-7-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]-5-phenyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]oxazaphosphinine.

Molecular Properties

Compound Name	1-(azepan-1-yl)-3-(4-chlorophenyl)-7-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]-5-phenyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]oxazaphosphinine
PubChem CID	3319114
Molecular Formula	C35H32ClF3N5OPS
Molecular Weight	694.16 g/mol
Exact Mass	693.17
IUPAC Name	1-(azepan-1-yl)-3-(4-chlorophenyl)-7-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]-5-phenyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]oxazaphosphinine
SMILES	Cc1cc(-c2nn(-c3ccccc3)c3c2P(=S)(N2CCCCCC2)OC(c2ccc(Cl)cc2)=N3)c(C)n1-c1cccc(C(F)(F)F)c1
InChI	InChI=1S/C35H32ClF3N5OPS/c1-23-21-30(24(2)43(23)29-14-10-11-26(22-29)35(37,38)39)31-32-33(44(41-31)28-12-6-5-7-13-28)40-34(25-15-17-27(36)18-16-25)45-46(32,47)42-19-8-3-4-9-20-42/h5-7,10-18,21-22H,3-4,8-9,19-20H2,1-2H3
InChIKey	ZXULQCJJUZHBDZ-UHFFFAOYSA-N
XLogP	9.54
TPSA	47.58 Å²
H-Bond Donors
H-Bond Acceptors	6
Rotatable Bonds	5
Heavy Atoms	47
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	694.16
LogP ≤ 5	9.54
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 1-(azepan-1-yl)-3-(4-chlorophenyl)-7-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]-5-phenyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]oxazaphosphinine?

The IUPAC name of 1-(azepan-1-yl)-3-(4-chlorophenyl)-7-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]-5-phenyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]oxazaphosphinine (CID 3319114) is 1-(azepan-1-yl)-3-(4-chlorophenyl)-7-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]-5-phenyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]oxazaphosphinine.

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

The canonical SMILES for 1-(azepan-1-yl)-3-(4-chlorophenyl)-7-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]-5-phenyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]oxazaphosphinine is Cc1cc(-c2nn(-c3ccccc3)c3c2P(=S)(N2CCCCCC2)OC(c2ccc(Cl)cc2)=N3)c(C)n1-c1cccc(C(F)(F)F)c1.

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

The InChIKey is ZXULQCJJUZHBDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H32ClF3N5OPS/c1-23-21-30(24(2)43(23)29-14-10-11-26(22-29)35(37,38)39)31-32-33(44(41-31)28-12-6-5-7-13-28)40-34(25-15-17-27(36)18-16-25)45-46(32,47)42-19-8-3-4-9-20-42/h5-7,10-18,21-22H,3-4,8-9,19-20H2,1-2H3.

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

1-(azepan-1-yl)-3-(4-chlorophenyl)-7-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]-5-phenyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]oxazaphosphinine has a molecular weight of 694.16 g/mol, XLogP of 9.54, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(azepan-1-yl)-3-(4-chlorophenyl)-7-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]-5-phenyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]oxazaphosphinine is sourced from PubChem (CID 3319114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).