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

C24H23N6O7PS — CID 2316224

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

2-[7-methyl-3-(4-nitrophenyl)-1-pyrrolidin-1-yl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]oxazaphosphinin-5-yl]ethyl 4-nitrobenzoate (PubChem CID 2316224) has the molecular formula C24H23N6O7PS and a molecular weight of 570.52 g/mol. Its IUPAC name is 2-[7-methyl-3-(4-nitrophenyl)-1-pyrrolidin-1-yl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]oxazaphosphinin-5-yl]ethyl 4-nitrobenzoate.

Molecular Properties

• Compound Name: 2-[7-methyl-3-(4-nitrophenyl)-1-pyrrolidin-1-yl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]oxazaphosphinin-5-yl]ethyl 4-nitrobenzoate
• PubChem CID: 2316224
• Molecular Formula: C24H23N6O7PS
• Molecular Weight: 570.52 g/mol
• Exact Mass: 570.11
• IUPAC Name: 2-[7-methyl-3-(4-nitrophenyl)-1-pyrrolidin-1-yl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]oxazaphosphinin-5-yl]ethyl 4-nitrobenzoate
• SMILES: Cc1nn(CCOC(=O)c2ccc([N+](=O)[O-])cc2)c2c1P(=S)(N1CCCC1)OC(c1ccc([N+](=O)[O-])cc1)=N2
• InChI: InChI=1S/C24H23N6O7PS/c1-16-21-22(28(26-16)14-15-36-24(31)18-6-10-20(11-7-18)30(34)35)25-23(17-4-8-19(9-5-17)29(32)33)37-38(21,39)27-12-2-3-13-27/h4-11H,2-3,12-15H2,1H3
• InChIKey: HRLBRRBPKDVBQP-UHFFFAOYSA-N
• XLogP: 4.00
• TPSA: 155.23 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	570.52
LogP ≤ 5	4.00
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 2-[7-methyl-3-(4-nitrophenyl)-1-pyrrolidin-1-yl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]oxazaphosphinin-5-yl]ethyl 4-nitrobenzoate (CID 2316224) is 2-[7-methyl-3-(4-nitrophenyl)-1-pyrrolidin-1-yl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]oxazaphosphinin-5-yl]ethyl 4-nitrobenzoate.

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

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

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

The InChIKey is HRLBRRBPKDVBQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N6O7PS/c1-16-21-22(28(26-16)14-15-36-24(31)18-6-10-20(11-7-18)30(34)35)25-23(17-4-8-19(9-5-17)29(32)33)37-38(21,39)27-12-2-3-13-27/h4-11H,2-3,12-15H2,1H3.

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

2-[7-methyl-3-(4-nitrophenyl)-1-pyrrolidin-1-yl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]oxazaphosphinin-5-yl]ethyl 4-nitrobenzoate has a molecular weight of 570.52 g/mol, XLogP of 4.00, 8 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[7-methyl-3-(4-nitrophenyl)-1-pyrrolidin-1-yl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]oxazaphosphinin-5-yl]ethyl 4-nitrobenzoate is sourced from PubChem (CID 2316224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).