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

C18H21IN5OPS — CID 2320464

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

3-[1-(diethylamino)-3-(4-iodophenyl)-7-methyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]oxazaphosphinin-5-yl]propanenitrile (PubChem CID 2320464) has the molecular formula C18H21IN5OPS and a molecular weight of 513.35 g/mol. Its IUPAC name is 3-[1-(diethylamino)-3-(4-iodophenyl)-7-methyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]oxazaphosphinin-5-yl]propanenitrile.

Molecular Properties

• Compound Name: 3-[1-(diethylamino)-3-(4-iodophenyl)-7-methyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]oxazaphosphinin-5-yl]propanenitrile
• PubChem CID: 2320464
• Molecular Formula: C18H21IN5OPS
• Molecular Weight: 513.35 g/mol
• Exact Mass: 513.02
• IUPAC Name: 3-[1-(diethylamino)-3-(4-iodophenyl)-7-methyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]oxazaphosphinin-5-yl]propanenitrile
• SMILES: CCN(CC)P1(=S)OC(c2ccc(I)cc2)=Nc2c1c(C)nn2CCC#N
• InChI: InChI=1S/C18H21IN5OPS/c1-4-23(5-2)26(27)16-13(3)22-24(12-6-11-20)17(16)21-18(25-26)14-7-9-15(19)10-8-14/h7-10H,4-6,12H2,1-3H3
• InChIKey: JLBSGTIUIKAFMS-UHFFFAOYSA-N
• XLogP: 4.09
• TPSA: 66.44 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.35
LogP ≤ 5	4.09
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[1-(diethylamino)-3-(4-iodophenyl)-7-methyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]oxazaphosphinin-5-yl]propanenitrile?

The IUPAC name of 3-[1-(diethylamino)-3-(4-iodophenyl)-7-methyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]oxazaphosphinin-5-yl]propanenitrile (CID 2320464) is 3-[1-(diethylamino)-3-(4-iodophenyl)-7-methyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]oxazaphosphinin-5-yl]propanenitrile.

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

The canonical SMILES for 3-[1-(diethylamino)-3-(4-iodophenyl)-7-methyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]oxazaphosphinin-5-yl]propanenitrile is CCN(CC)P1(=S)OC(c2ccc(I)cc2)=Nc2c1c(C)nn2CCC#N.

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

The InChIKey is JLBSGTIUIKAFMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21IN5OPS/c1-4-23(5-2)26(27)16-13(3)22-24(12-6-11-20)17(16)21-18(25-26)14-7-9-15(19)10-8-14/h7-10H,4-6,12H2,1-3H3.

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

3-[1-(diethylamino)-3-(4-iodophenyl)-7-methyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]oxazaphosphinin-5-yl]propanenitrile has a molecular weight of 513.35 g/mol, XLogP of 4.09, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1-(diethylamino)-3-(4-iodophenyl)-7-methyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]oxazaphosphinin-5-yl]propanenitrile is sourced from PubChem (CID 2320464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).