N-(4-chlorophenyl)-3-(4-fluorophenyl)-2,7-dimethyl-5-phenyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]diazaphosphinin-1-amine

C24H20ClFN5PS — CID 2323952

About N-(4-chlorophenyl)-3-(4-fluorophenyl)-2,7-dimethyl-5-phenyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]diazaphosphinin-1-amine

N-(4-chlorophenyl)-3-(4-fluorophenyl)-2,7-dimethyl-5-phenyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]diazaphosphinin-1-amine (PubChem CID 2323952) has the molecular formula C24H20ClFN5PS and a molecular weight of 495.95 g/mol. Its IUPAC name is N-(4-chlorophenyl)-3-(4-fluorophenyl)-2,7-dimethyl-5-phenyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]diazaphosphinin-1-amine.

Molecular Properties

• Compound Name: N-(4-chlorophenyl)-3-(4-fluorophenyl)-2,7-dimethyl-5-phenyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]diazaphosphinin-1-amine
• PubChem CID: 2323952
• Molecular Formula: C24H20ClFN5PS
• Molecular Weight: 495.95 g/mol
• Exact Mass: 495.08
• IUPAC Name: N-(4-chlorophenyl)-3-(4-fluorophenyl)-2,7-dimethyl-5-phenyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]diazaphosphinin-1-amine
• SMILES: Cc1nn(-c2ccccc2)c2c1P(=S)(Nc1ccc(Cl)cc1)N(C)C(c1ccc(F)cc1)=N2
• InChI: InChI=1S/C24H20ClFN5PS/c1-16-22-24(31(28-16)21-6-4-3-5-7-21)27-23(17-8-12-19(26)13-9-17)30(2)32(22,33)29-20-14-10-18(25)11-15-20/h3-15H,1-2H3,(H,29,33)
• InChIKey: MZVDUMBYCHXPBY-UHFFFAOYSA-N
• XLogP: 6.04
• TPSA: 45.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	495.95
LogP ≤ 5	6.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(4-chlorophenyl)-3-(4-fluorophenyl)-2,7-dimethyl-5-phenyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]diazaphosphinin-1-amine?

The IUPAC name of N-(4-chlorophenyl)-3-(4-fluorophenyl)-2,7-dimethyl-5-phenyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]diazaphosphinin-1-amine (CID 2323952) is N-(4-chlorophenyl)-3-(4-fluorophenyl)-2,7-dimethyl-5-phenyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]diazaphosphinin-1-amine.

What is the SMILES notation for N-(4-chlorophenyl)-3-(4-fluorophenyl)-2,7-dimethyl-5-phenyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]diazaphosphinin-1-amine?

The canonical SMILES for N-(4-chlorophenyl)-3-(4-fluorophenyl)-2,7-dimethyl-5-phenyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]diazaphosphinin-1-amine is Cc1nn(-c2ccccc2)c2c1P(=S)(Nc1ccc(Cl)cc1)N(C)C(c1ccc(F)cc1)=N2.

What is the InChIKey of N-(4-chlorophenyl)-3-(4-fluorophenyl)-2,7-dimethyl-5-phenyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]diazaphosphinin-1-amine?

The InChIKey is MZVDUMBYCHXPBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20ClFN5PS/c1-16-22-24(31(28-16)21-6-4-3-5-7-21)27-23(17-8-12-19(26)13-9-17)30(2)32(22,33)29-20-14-10-18(25)11-15-20/h3-15H,1-2H3,(H,29,33).

What are the key properties of N-(4-chlorophenyl)-3-(4-fluorophenyl)-2,7-dimethyl-5-phenyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]diazaphosphinin-1-amine?

N-(4-chlorophenyl)-3-(4-fluorophenyl)-2,7-dimethyl-5-phenyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]diazaphosphinin-1-amine has a molecular weight of 495.95 g/mol, XLogP of 6.04, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-chlorophenyl)-3-(4-fluorophenyl)-2,7-dimethyl-5-phenyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]diazaphosphinin-1-amine is sourced from PubChem (CID 2323952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).