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

C18H19IN5O2PS — CID 2320422

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

3-[3-(4-iodophenyl)-7-methyl-1-morpholin-4-yl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]oxazaphosphinin-5-yl]propanenitrile (PubChem CID 2320422) has the molecular formula C18H19IN5O2PS and a molecular weight of 527.33 g/mol. Its IUPAC name is 3-[3-(4-iodophenyl)-7-methyl-1-morpholin-4-yl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]oxazaphosphinin-5-yl]propanenitrile.

Molecular Properties

• Compound Name: 3-[3-(4-iodophenyl)-7-methyl-1-morpholin-4-yl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]oxazaphosphinin-5-yl]propanenitrile
• PubChem CID: 2320422
• Molecular Formula: C18H19IN5O2PS
• Molecular Weight: 527.33 g/mol
• Exact Mass: 527.00
• IUPAC Name: 3-[3-(4-iodophenyl)-7-methyl-1-morpholin-4-yl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]oxazaphosphinin-5-yl]propanenitrile
• SMILES: Cc1nn(CCC#N)c2c1P(=S)(N1CCOCC1)OC(c1ccc(I)cc1)=N2
• InChI: InChI=1S/C18H19IN5O2PS/c1-13-16-17(24(22-13)8-2-7-20)21-18(14-3-5-15(19)6-4-14)26-27(16,28)23-9-11-25-12-10-23/h3-6H,2,8-12H2,1H3
• InChIKey: MRSLIDKRMNMZPQ-UHFFFAOYSA-N
• XLogP: 3.09
• TPSA: 75.67 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.33
LogP ≤ 5	3.09
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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

The IUPAC name of 3-[3-(4-iodophenyl)-7-methyl-1-morpholin-4-yl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]oxazaphosphinin-5-yl]propanenitrile (CID 2320422) is 3-[3-(4-iodophenyl)-7-methyl-1-morpholin-4-yl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]oxazaphosphinin-5-yl]propanenitrile.

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

The canonical SMILES for 3-[3-(4-iodophenyl)-7-methyl-1-morpholin-4-yl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]oxazaphosphinin-5-yl]propanenitrile is Cc1nn(CCC#N)c2c1P(=S)(N1CCOCC1)OC(c1ccc(I)cc1)=N2.

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

The InChIKey is MRSLIDKRMNMZPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19IN5O2PS/c1-13-16-17(24(22-13)8-2-7-20)21-18(14-3-5-15(19)6-4-14)26-27(16,28)23-9-11-25-12-10-23/h3-6H,2,8-12H2,1H3.

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

3-[3-(4-iodophenyl)-7-methyl-1-morpholin-4-yl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]oxazaphosphinin-5-yl]propanenitrile has a molecular weight of 527.33 g/mol, XLogP of 3.09, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-(4-iodophenyl)-7-methyl-1-morpholin-4-yl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]oxazaphosphinin-5-yl]propanenitrile is sourced from PubChem (CID 2320422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).