3-(4-chlorophenyl)-7-methyl-5-phenyl-1-sulfanylidene-N-[3-(trifluoromethyl)phenyl]pyrazolo[4,5-c][1,5,2]oxazaphosphinin-1-amine

C24H17ClF3N4OPS — CID 2335528

About 3-(4-chlorophenyl)-7-methyl-5-phenyl-1-sulfanylidene-N-[3-(trifluoromethyl)phenyl]pyrazolo[4,5-c][1,5,2]oxazaphosphinin-1-amine

3-(4-chlorophenyl)-7-methyl-5-phenyl-1-sulfanylidene-N-[3-(trifluoromethyl)phenyl]pyrazolo[4,5-c][1,5,2]oxazaphosphinin-1-amine (PubChem CID 2335528) has the molecular formula C24H17ClF3N4OPS and a molecular weight of 532.92 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-7-methyl-5-phenyl-1-sulfanylidene-N-[3-(trifluoromethyl)phenyl]pyrazolo[4,5-c][1,5,2]oxazaphosphinin-1-amine.

Molecular Properties

• Compound Name: 3-(4-chlorophenyl)-7-methyl-5-phenyl-1-sulfanylidene-N-[3-(trifluoromethyl)phenyl]pyrazolo[4,5-c][1,5,2]oxazaphosphinin-1-amine
• PubChem CID: 2335528
• Molecular Formula: C24H17ClF3N4OPS
• Molecular Weight: 532.92 g/mol
• Exact Mass: 532.05
• IUPAC Name: 3-(4-chlorophenyl)-7-methyl-5-phenyl-1-sulfanylidene-N-[3-(trifluoromethyl)phenyl]pyrazolo[4,5-c][1,5,2]oxazaphosphinin-1-amine
• SMILES: Cc1nn(-c2ccccc2)c2c1P(=S)(Nc1cccc(C(F)(F)F)c1)OC(c1ccc(Cl)cc1)=N2
• InChI: InChI=1S/C24H17ClF3N4OPS/c1-15-21-22(32(30-15)20-8-3-2-4-9-20)29-23(16-10-12-18(25)13-11-16)33-34(21,35)31-19-7-5-6-17(14-19)24(26,27)28/h2-14H,1H3,(H,31,35)
• InChIKey: KGHYJMVXXHXQPW-UHFFFAOYSA-N
• XLogP: 7.01
• TPSA: 51.44 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	532.92
LogP ≤ 5	7.01
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 3-(4-chlorophenyl)-7-methyl-5-phenyl-1-sulfanylidene-N-[3-(trifluoromethyl)phenyl]pyrazolo[4,5-c][1,5,2]oxazaphosphinin-1-amine?

The IUPAC name of 3-(4-chlorophenyl)-7-methyl-5-phenyl-1-sulfanylidene-N-[3-(trifluoromethyl)phenyl]pyrazolo[4,5-c][1,5,2]oxazaphosphinin-1-amine (CID 2335528) is 3-(4-chlorophenyl)-7-methyl-5-phenyl-1-sulfanylidene-N-[3-(trifluoromethyl)phenyl]pyrazolo[4,5-c][1,5,2]oxazaphosphinin-1-amine.

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

The canonical SMILES for 3-(4-chlorophenyl)-7-methyl-5-phenyl-1-sulfanylidene-N-[3-(trifluoromethyl)phenyl]pyrazolo[4,5-c][1,5,2]oxazaphosphinin-1-amine is Cc1nn(-c2ccccc2)c2c1P(=S)(Nc1cccc(C(F)(F)F)c1)OC(c1ccc(Cl)cc1)=N2.

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

The InChIKey is KGHYJMVXXHXQPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17ClF3N4OPS/c1-15-21-22(32(30-15)20-8-3-2-4-9-20)29-23(16-10-12-18(25)13-11-16)33-34(21,35)31-19-7-5-6-17(14-19)24(26,27)28/h2-14H,1H3,(H,31,35).

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

3-(4-chlorophenyl)-7-methyl-5-phenyl-1-sulfanylidene-N-[3-(trifluoromethyl)phenyl]pyrazolo[4,5-c][1,5,2]oxazaphosphinin-1-amine has a molecular weight of 532.92 g/mol, XLogP of 7.01, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(4-chlorophenyl)-7-methyl-5-phenyl-1-sulfanylidene-N-[3-(trifluoromethyl)phenyl]pyrazolo[4,5-c][1,5,2]oxazaphosphinin-1-amine is sourced from PubChem (CID 2335528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).