N-(3-chloro-4-methylphenyl)-3-(4-chlorophenyl)-7-methyl-5-phenyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]oxazaphosphinin-1-amine

C24H19Cl2N4OPS — CID 2335501

About N-(3-chloro-4-methylphenyl)-3-(4-chlorophenyl)-7-methyl-5-phenyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]oxazaphosphinin-1-amine

N-(3-chloro-4-methylphenyl)-3-(4-chlorophenyl)-7-methyl-5-phenyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]oxazaphosphinin-1-amine (PubChem CID 2335501) has the molecular formula C24H19Cl2N4OPS and a molecular weight of 513.39 g/mol. Its IUPAC name is N-(3-chloro-4-methylphenyl)-3-(4-chlorophenyl)-7-methyl-5-phenyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]oxazaphosphinin-1-amine.

Molecular Properties

• Compound Name: N-(3-chloro-4-methylphenyl)-3-(4-chlorophenyl)-7-methyl-5-phenyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]oxazaphosphinin-1-amine
• PubChem CID: 2335501
• Molecular Formula: C24H19Cl2N4OPS
• Molecular Weight: 513.39 g/mol
• Exact Mass: 512.04
• IUPAC Name: N-(3-chloro-4-methylphenyl)-3-(4-chlorophenyl)-7-methyl-5-phenyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]oxazaphosphinin-1-amine
• SMILES: Cc1ccc(NP2(=S)OC(c3ccc(Cl)cc3)=Nc3c2c(C)nn3-c2ccccc2)cc1Cl
• InChI: InChI=1S/C24H19Cl2N4OPS/c1-15-8-13-19(14-21(15)26)29-32(33)22-16(2)28-30(20-6-4-3-5-7-20)23(22)27-24(31-32)17-9-11-18(25)12-10-17/h3-14H,1-2H3,(H,29,33)
• InChIKey: XKFRQXQDBWNXIS-UHFFFAOYSA-N
• XLogP: 6.95
• TPSA: 51.44 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	513.39
LogP ≤ 5	6.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-methylphenyl)-3-(4-chlorophenyl)-7-methyl-5-phenyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]oxazaphosphinin-1-amine?

The IUPAC name of N-(3-chloro-4-methylphenyl)-3-(4-chlorophenyl)-7-methyl-5-phenyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]oxazaphosphinin-1-amine (CID 2335501) is N-(3-chloro-4-methylphenyl)-3-(4-chlorophenyl)-7-methyl-5-phenyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]oxazaphosphinin-1-amine.

What is the SMILES notation for N-(3-chloro-4-methylphenyl)-3-(4-chlorophenyl)-7-methyl-5-phenyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]oxazaphosphinin-1-amine?

The canonical SMILES for N-(3-chloro-4-methylphenyl)-3-(4-chlorophenyl)-7-methyl-5-phenyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]oxazaphosphinin-1-amine is Cc1ccc(NP2(=S)OC(c3ccc(Cl)cc3)=Nc3c2c(C)nn3-c2ccccc2)cc1Cl.

What is the InChIKey of N-(3-chloro-4-methylphenyl)-3-(4-chlorophenyl)-7-methyl-5-phenyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]oxazaphosphinin-1-amine?

The InChIKey is XKFRQXQDBWNXIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19Cl2N4OPS/c1-15-8-13-19(14-21(15)26)29-32(33)22-16(2)28-30(20-6-4-3-5-7-20)23(22)27-24(31-32)17-9-11-18(25)12-10-17/h3-14H,1-2H3,(H,29,33).

What are the key properties of N-(3-chloro-4-methylphenyl)-3-(4-chlorophenyl)-7-methyl-5-phenyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]oxazaphosphinin-1-amine?

N-(3-chloro-4-methylphenyl)-3-(4-chlorophenyl)-7-methyl-5-phenyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]oxazaphosphinin-1-amine has a molecular weight of 513.39 g/mol, XLogP of 6.95, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-chloro-4-methylphenyl)-3-(4-chlorophenyl)-7-methyl-5-phenyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]oxazaphosphinin-1-amine is sourced from PubChem (CID 2335501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).