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

C24H25F2N4O3PS — CID 11864874

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

2-[(1S)-1-(diethylamino)-3-(4-fluorophenyl)-7-methyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]oxazaphosphinin-5-yl]ethyl 4-fluorobenzoate (PubChem CID 11864874) has the molecular formula C24H25F2N4O3PS and a molecular weight of 518.53 g/mol. Its IUPAC name is 2-[(1S)-1-(diethylamino)-3-(4-fluorophenyl)-7-methyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]oxazaphosphinin-5-yl]ethyl 4-fluorobenzoate.

Molecular Properties

• Compound Name: 2-[(1S)-1-(diethylamino)-3-(4-fluorophenyl)-7-methyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]oxazaphosphinin-5-yl]ethyl 4-fluorobenzoate
• PubChem CID: 11864874
• Molecular Formula: C24H25F2N4O3PS
• Molecular Weight: 518.53 g/mol
• Exact Mass: 518.14
• IUPAC Name: 2-[(1S)-1-(diethylamino)-3-(4-fluorophenyl)-7-methyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]oxazaphosphinin-5-yl]ethyl 4-fluorobenzoate
• SMILES: CCN(CC)[P@]1(=S)OC(c2ccc(F)cc2)=Nc2c1c(C)nn2CCOC(=O)c1ccc(F)cc1
• InChI: InChI=1S/C24H25F2N4O3PS/c1-4-29(5-2)34(35)21-16(3)28-30(14-15-32-24(31)18-8-12-20(26)13-9-18)22(21)27-23(33-34)17-6-10-19(25)11-7-17/h6-13H,4-5,14-15H2,1-3H3/t34-/m0/s1
• InChIKey: UWYRDLROHDKGMY-UMSFTDKQSA-N
• XLogP: 4.71
• TPSA: 68.95 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.53
LogP ≤ 5	4.71
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-[(1S)-1-(diethylamino)-3-(4-fluorophenyl)-7-methyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]oxazaphosphinin-5-yl]ethyl 4-fluorobenzoate?

The IUPAC name of 2-[(1S)-1-(diethylamino)-3-(4-fluorophenyl)-7-methyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]oxazaphosphinin-5-yl]ethyl 4-fluorobenzoate (CID 11864874) is 2-[(1S)-1-(diethylamino)-3-(4-fluorophenyl)-7-methyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]oxazaphosphinin-5-yl]ethyl 4-fluorobenzoate.

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

The canonical SMILES for 2-[(1S)-1-(diethylamino)-3-(4-fluorophenyl)-7-methyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]oxazaphosphinin-5-yl]ethyl 4-fluorobenzoate is CCN(CC)[P@]1(=S)OC(c2ccc(F)cc2)=Nc2c1c(C)nn2CCOC(=O)c1ccc(F)cc1.

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

The InChIKey is UWYRDLROHDKGMY-UMSFTDKQSA-N. The full InChI is InChI=1S/C24H25F2N4O3PS/c1-4-29(5-2)34(35)21-16(3)28-30(14-15-32-24(31)18-8-12-20(26)13-9-18)22(21)27-23(33-34)17-6-10-19(25)11-7-17/h6-13H,4-5,14-15H2,1-3H3/t34-/m0/s1.

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

2-[(1S)-1-(diethylamino)-3-(4-fluorophenyl)-7-methyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]oxazaphosphinin-5-yl]ethyl 4-fluorobenzoate has a molecular weight of 518.53 g/mol, XLogP of 4.71, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1S)-1-(diethylamino)-3-(4-fluorophenyl)-7-methyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]oxazaphosphinin-5-yl]ethyl 4-fluorobenzoate is sourced from PubChem (CID 11864874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).