2-[3-(4-fluorophenyl)-7-methyl-1-pyrrolidin-1-yl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]oxazaphosphinin-5-yl]ethyl 4-fluorobenzoate

C24H23F2N4O3PS — CID 4829552

About 2-[3-(4-fluorophenyl)-7-methyl-1-pyrrolidin-1-yl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]oxazaphosphinin-5-yl]ethyl 4-fluorobenzoate

2-[3-(4-fluorophenyl)-7-methyl-1-pyrrolidin-1-yl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]oxazaphosphinin-5-yl]ethyl 4-fluorobenzoate (PubChem CID 4829552) has the molecular formula C24H23F2N4O3PS and a molecular weight of 516.51 g/mol. Its IUPAC name is 2-[3-(4-fluorophenyl)-7-methyl-1-pyrrolidin-1-yl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]oxazaphosphinin-5-yl]ethyl 4-fluorobenzoate.

Molecular Properties

• Compound Name: 2-[3-(4-fluorophenyl)-7-methyl-1-pyrrolidin-1-yl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]oxazaphosphinin-5-yl]ethyl 4-fluorobenzoate
• PubChem CID: 4829552
• Molecular Formula: C24H23F2N4O3PS
• Molecular Weight: 516.51 g/mol
• Exact Mass: 516.12
• IUPAC Name: 2-[3-(4-fluorophenyl)-7-methyl-1-pyrrolidin-1-yl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]oxazaphosphinin-5-yl]ethyl 4-fluorobenzoate
• SMILES: Cc1nn(CCOC(=O)c2ccc(F)cc2)c2c1P(=S)(N1CCCC1)OC(c1ccc(F)cc1)=N2
• InChI: InChI=1S/C24H23F2N4O3PS/c1-16-21-22(30(28-16)14-15-32-24(31)18-6-10-20(26)11-7-18)27-23(17-4-8-19(25)9-5-17)33-34(21,35)29-12-2-3-13-29/h4-11H,2-3,12-15H2,1H3
• InChIKey: GRAWESLQZAAQHY-UHFFFAOYSA-N
• XLogP: 4.47
• TPSA: 68.95 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.51
LogP ≤ 5	4.47
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-fluorophenyl)-7-methyl-1-pyrrolidin-1-yl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]oxazaphosphinin-5-yl]ethyl 4-fluorobenzoate?

The IUPAC name of 2-[3-(4-fluorophenyl)-7-methyl-1-pyrrolidin-1-yl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]oxazaphosphinin-5-yl]ethyl 4-fluorobenzoate (CID 4829552) is 2-[3-(4-fluorophenyl)-7-methyl-1-pyrrolidin-1-yl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]oxazaphosphinin-5-yl]ethyl 4-fluorobenzoate.

What is the SMILES notation for 2-[3-(4-fluorophenyl)-7-methyl-1-pyrrolidin-1-yl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]oxazaphosphinin-5-yl]ethyl 4-fluorobenzoate?

The canonical SMILES for 2-[3-(4-fluorophenyl)-7-methyl-1-pyrrolidin-1-yl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]oxazaphosphinin-5-yl]ethyl 4-fluorobenzoate is Cc1nn(CCOC(=O)c2ccc(F)cc2)c2c1P(=S)(N1CCCC1)OC(c1ccc(F)cc1)=N2.

What is the InChIKey of 2-[3-(4-fluorophenyl)-7-methyl-1-pyrrolidin-1-yl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]oxazaphosphinin-5-yl]ethyl 4-fluorobenzoate?

The InChIKey is GRAWESLQZAAQHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23F2N4O3PS/c1-16-21-22(30(28-16)14-15-32-24(31)18-6-10-20(26)11-7-18)27-23(17-4-8-19(25)9-5-17)33-34(21,35)29-12-2-3-13-29/h4-11H,2-3,12-15H2,1H3.

What are the key properties of 2-[3-(4-fluorophenyl)-7-methyl-1-pyrrolidin-1-yl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]oxazaphosphinin-5-yl]ethyl 4-fluorobenzoate?

2-[3-(4-fluorophenyl)-7-methyl-1-pyrrolidin-1-yl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]oxazaphosphinin-5-yl]ethyl 4-fluorobenzoate has a molecular weight of 516.51 g/mol, XLogP of 4.47, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(4-fluorophenyl)-7-methyl-1-pyrrolidin-1-yl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]oxazaphosphinin-5-yl]ethyl 4-fluorobenzoate is sourced from PubChem (CID 4829552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).