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

C25H25F2N4O3PS — CID 2320428

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

2-[3-(4-fluorophenyl)-7-methyl-1-piperidin-1-yl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]oxazaphosphinin-5-yl]ethyl 4-fluorobenzoate (PubChem CID 2320428) has the molecular formula C25H25F2N4O3PS and a molecular weight of 530.54 g/mol. Its IUPAC name is 2-[3-(4-fluorophenyl)-7-methyl-1-piperidin-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-piperidin-1-yl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]oxazaphosphinin-5-yl]ethyl 4-fluorobenzoate
• PubChem CID: 2320428
• Molecular Formula: C25H25F2N4O3PS
• Molecular Weight: 530.54 g/mol
• Exact Mass: 530.14
• IUPAC Name: 2-[3-(4-fluorophenyl)-7-methyl-1-piperidin-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)(N1CCCCC1)OC(c1ccc(F)cc1)=N2
• InChI: InChI=1S/C25H25F2N4O3PS/c1-17-22-23(31(29-17)15-16-33-25(32)19-7-11-21(27)12-8-19)28-24(18-5-9-20(26)10-6-18)34-35(22,36)30-13-3-2-4-14-30/h5-12H,2-4,13-16H2,1H3
• InChIKey: GUTPTEJCXXNDFC-UHFFFAOYSA-N
• XLogP: 4.86
• TPSA: 68.95 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.54
LogP ≤ 5	4.86
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-piperidin-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-piperidin-1-yl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]oxazaphosphinin-5-yl]ethyl 4-fluorobenzoate (CID 2320428) is 2-[3-(4-fluorophenyl)-7-methyl-1-piperidin-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-piperidin-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-piperidin-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)(N1CCCCC1)OC(c1ccc(F)cc1)=N2.

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

The InChIKey is GUTPTEJCXXNDFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25F2N4O3PS/c1-17-22-23(31(29-17)15-16-33-25(32)19-7-11-21(27)12-8-19)28-24(18-5-9-20(26)10-6-18)34-35(22,36)30-13-3-2-4-14-30/h5-12H,2-4,13-16H2,1H3.

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

2-[3-(4-fluorophenyl)-7-methyl-1-piperidin-1-yl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]oxazaphosphinin-5-yl]ethyl 4-fluorobenzoate has a molecular weight of 530.54 g/mol, XLogP of 4.86, 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-piperidin-1-yl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]oxazaphosphinin-5-yl]ethyl 4-fluorobenzoate is sourced from PubChem (CID 2320428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).