3-(4-chlorophenyl)-1-cyclohexyloxy-7-methyl-5-phenyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]oxazaphosphinine

C23H23ClN3O2PS — CID 2307783

About 3-(4-chlorophenyl)-1-cyclohexyloxy-7-methyl-5-phenyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]oxazaphosphinine

3-(4-chlorophenyl)-1-cyclohexyloxy-7-methyl-5-phenyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]oxazaphosphinine (PubChem CID 2307783) has the molecular formula C23H23ClN3O2PS and a molecular weight of 471.95 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-1-cyclohexyloxy-7-methyl-5-phenyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]oxazaphosphinine.

Molecular Properties

• Compound Name: 3-(4-chlorophenyl)-1-cyclohexyloxy-7-methyl-5-phenyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]oxazaphosphinine
• PubChem CID: 2307783
• Molecular Formula: C23H23ClN3O2PS
• Molecular Weight: 471.95 g/mol
• Exact Mass: 471.09
• IUPAC Name: 3-(4-chlorophenyl)-1-cyclohexyloxy-7-methyl-5-phenyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]oxazaphosphinine
• SMILES: Cc1nn(-c2ccccc2)c2c1P(=S)(OC1CCCCC1)OC(c1ccc(Cl)cc1)=N2
• InChI: InChI=1S/C23H23ClN3O2PS/c1-16-21-22(27(26-16)19-8-4-2-5-9-19)25-23(17-12-14-18(24)15-13-17)29-30(21,31)28-20-10-6-3-7-11-20/h2,4-5,8-9,12-15,20H,3,6-7,10-11H2,1H3
• InChIKey: WIPHRRWCYWLJKW-UHFFFAOYSA-N
• XLogP: 6.23
• TPSA: 48.64 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	471.95
LogP ≤ 5	6.23
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-1-cyclohexyloxy-7-methyl-5-phenyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]oxazaphosphinine?

The IUPAC name of 3-(4-chlorophenyl)-1-cyclohexyloxy-7-methyl-5-phenyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]oxazaphosphinine (CID 2307783) is 3-(4-chlorophenyl)-1-cyclohexyloxy-7-methyl-5-phenyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]oxazaphosphinine.

What is the SMILES notation for 3-(4-chlorophenyl)-1-cyclohexyloxy-7-methyl-5-phenyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]oxazaphosphinine?

The canonical SMILES for 3-(4-chlorophenyl)-1-cyclohexyloxy-7-methyl-5-phenyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]oxazaphosphinine is Cc1nn(-c2ccccc2)c2c1P(=S)(OC1CCCCC1)OC(c1ccc(Cl)cc1)=N2.

What is the InChIKey of 3-(4-chlorophenyl)-1-cyclohexyloxy-7-methyl-5-phenyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]oxazaphosphinine?

The InChIKey is WIPHRRWCYWLJKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClN3O2PS/c1-16-21-22(27(26-16)19-8-4-2-5-9-19)25-23(17-12-14-18(24)15-13-17)29-30(21,31)28-20-10-6-3-7-11-20/h2,4-5,8-9,12-15,20H,3,6-7,10-11H2,1H3.

What are the key properties of 3-(4-chlorophenyl)-1-cyclohexyloxy-7-methyl-5-phenyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]oxazaphosphinine?

3-(4-chlorophenyl)-1-cyclohexyloxy-7-methyl-5-phenyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]oxazaphosphinine has a molecular weight of 471.95 g/mol, XLogP of 6.23, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(4-chlorophenyl)-1-cyclohexyloxy-7-methyl-5-phenyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]oxazaphosphinine is sourced from PubChem (CID 2307783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).