3-[7-methyl-3-(4-nitrophenyl)-1-piperidin-1-yl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]oxazaphosphinin-5-yl]propanenitrile

C19H21N6O3PS — CID 2320424

About 3-[7-methyl-3-(4-nitrophenyl)-1-piperidin-1-yl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]oxazaphosphinin-5-yl]propanenitrile

3-[7-methyl-3-(4-nitrophenyl)-1-piperidin-1-yl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]oxazaphosphinin-5-yl]propanenitrile (PubChem CID 2320424) has the molecular formula C19H21N6O3PS and a molecular weight of 444.46 g/mol. Its IUPAC name is 3-[7-methyl-3-(4-nitrophenyl)-1-piperidin-1-yl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]oxazaphosphinin-5-yl]propanenitrile.

Molecular Properties

• Compound Name: 3-[7-methyl-3-(4-nitrophenyl)-1-piperidin-1-yl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]oxazaphosphinin-5-yl]propanenitrile
• PubChem CID: 2320424
• Molecular Formula: C19H21N6O3PS
• Molecular Weight: 444.46 g/mol
• Exact Mass: 444.11
• IUPAC Name: 3-[7-methyl-3-(4-nitrophenyl)-1-piperidin-1-yl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]oxazaphosphinin-5-yl]propanenitrile
• SMILES: Cc1nn(CCC#N)c2c1P(=S)(N1CCCCC1)OC(c1ccc([N+](=O)[O-])cc1)=N2
• InChI: InChI=1S/C19H21N6O3PS/c1-14-17-18(24(22-14)13-5-10-20)21-19(15-6-8-16(9-7-15)25(26)27)28-29(17,30)23-11-3-2-4-12-23/h6-9H,2-5,11-13H2,1H3
• InChIKey: UWYVTWSOYCBIJO-UHFFFAOYSA-N
• XLogP: 3.54
• TPSA: 109.58 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	444.46
LogP ≤ 5	3.54
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

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 3-[7-methyl-3-(4-nitrophenyl)-1-piperidin-1-yl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]oxazaphosphinin-5-yl]propanenitrile?

The IUPAC name of 3-[7-methyl-3-(4-nitrophenyl)-1-piperidin-1-yl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]oxazaphosphinin-5-yl]propanenitrile (CID 2320424) is 3-[7-methyl-3-(4-nitrophenyl)-1-piperidin-1-yl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]oxazaphosphinin-5-yl]propanenitrile.

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

The canonical SMILES for 3-[7-methyl-3-(4-nitrophenyl)-1-piperidin-1-yl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]oxazaphosphinin-5-yl]propanenitrile is Cc1nn(CCC#N)c2c1P(=S)(N1CCCCC1)OC(c1ccc([N+](=O)[O-])cc1)=N2.

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

The InChIKey is UWYVTWSOYCBIJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N6O3PS/c1-14-17-18(24(22-14)13-5-10-20)21-19(15-6-8-16(9-7-15)25(26)27)28-29(17,30)23-11-3-2-4-12-23/h6-9H,2-5,11-13H2,1H3.

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

3-[7-methyl-3-(4-nitrophenyl)-1-piperidin-1-yl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]oxazaphosphinin-5-yl]propanenitrile has a molecular weight of 444.46 g/mol, XLogP of 3.54, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[7-methyl-3-(4-nitrophenyl)-1-piperidin-1-yl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]oxazaphosphinin-5-yl]propanenitrile is sourced from PubChem (CID 2320424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).