3-[3-(2-fluorophenyl)-2,7-dimethyl-1-morpholin-4-yl-1-(3-nitrophenyl)iminopyrazolo[4,5-c][1,5,2]diazaphosphinin-5-yl]propanenitrile

C25H26FN8O3P — CID 4157577

About 3-[3-(2-fluorophenyl)-2,7-dimethyl-1-morpholin-4-yl-1-(3-nitrophenyl)iminopyrazolo[4,5-c][1,5,2]diazaphosphinin-5-yl]propanenitrile

3-[3-(2-fluorophenyl)-2,7-dimethyl-1-morpholin-4-yl-1-(3-nitrophenyl)iminopyrazolo[4,5-c][1,5,2]diazaphosphinin-5-yl]propanenitrile (PubChem CID 4157577) has the molecular formula C25H26FN8O3P and a molecular weight of 536.51 g/mol. Its IUPAC name is 3-[3-(2-fluorophenyl)-2,7-dimethyl-1-morpholin-4-yl-1-(3-nitrophenyl)iminopyrazolo[4,5-c][1,5,2]diazaphosphinin-5-yl]propanenitrile.

Molecular Properties

• Compound Name: 3-[3-(2-fluorophenyl)-2,7-dimethyl-1-morpholin-4-yl-1-(3-nitrophenyl)iminopyrazolo[4,5-c][1,5,2]diazaphosphinin-5-yl]propanenitrile
• PubChem CID: 4157577
• Molecular Formula: C25H26FN8O3P
• Molecular Weight: 536.51 g/mol
• Exact Mass: 536.18
• IUPAC Name: 3-[3-(2-fluorophenyl)-2,7-dimethyl-1-morpholin-4-yl-1-(3-nitrophenyl)iminopyrazolo[4,5-c][1,5,2]diazaphosphinin-5-yl]propanenitrile
• SMILES: Cc1nn(CCC#N)c2c1P(=Nc1cccc([N+](=O)[O-])c1)(N1CCOCC1)N(C)C(c1ccccc1F)=N2
• InChI: InChI=1S/C25H26FN8O3P/c1-18-23-25(33(29-18)12-6-11-27)28-24(21-9-3-4-10-22(21)26)31(2)38(23,32-13-15-37-16-14-32)30-19-7-5-8-20(17-19)34(35)36/h3-5,7-10,17H,6,12-16H2,1-2H3
• InChIKey: WNHONVZYOIZHQB-UHFFFAOYSA-N
• XLogP: 4.50
• TPSA: 125.18 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.51
LogP ≤ 5	4.50
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-[3-(2-fluorophenyl)-2,7-dimethyl-1-morpholin-4-yl-1-(3-nitrophenyl)iminopyrazolo[4,5-c][1,5,2]diazaphosphinin-5-yl]propanenitrile?

The IUPAC name of 3-[3-(2-fluorophenyl)-2,7-dimethyl-1-morpholin-4-yl-1-(3-nitrophenyl)iminopyrazolo[4,5-c][1,5,2]diazaphosphinin-5-yl]propanenitrile (CID 4157577) is 3-[3-(2-fluorophenyl)-2,7-dimethyl-1-morpholin-4-yl-1-(3-nitrophenyl)iminopyrazolo[4,5-c][1,5,2]diazaphosphinin-5-yl]propanenitrile.

What is the SMILES notation for 3-[3-(2-fluorophenyl)-2,7-dimethyl-1-morpholin-4-yl-1-(3-nitrophenyl)iminopyrazolo[4,5-c][1,5,2]diazaphosphinin-5-yl]propanenitrile?

The canonical SMILES for 3-[3-(2-fluorophenyl)-2,7-dimethyl-1-morpholin-4-yl-1-(3-nitrophenyl)iminopyrazolo[4,5-c][1,5,2]diazaphosphinin-5-yl]propanenitrile is Cc1nn(CCC#N)c2c1P(=Nc1cccc([N+](=O)[O-])c1)(N1CCOCC1)N(C)C(c1ccccc1F)=N2.

What is the InChIKey of 3-[3-(2-fluorophenyl)-2,7-dimethyl-1-morpholin-4-yl-1-(3-nitrophenyl)iminopyrazolo[4,5-c][1,5,2]diazaphosphinin-5-yl]propanenitrile?

The InChIKey is WNHONVZYOIZHQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26FN8O3P/c1-18-23-25(33(29-18)12-6-11-27)28-24(21-9-3-4-10-22(21)26)31(2)38(23,32-13-15-37-16-14-32)30-19-7-5-8-20(17-19)34(35)36/h3-5,7-10,17H,6,12-16H2,1-2H3.

What are the key properties of 3-[3-(2-fluorophenyl)-2,7-dimethyl-1-morpholin-4-yl-1-(3-nitrophenyl)iminopyrazolo[4,5-c][1,5,2]diazaphosphinin-5-yl]propanenitrile?

3-[3-(2-fluorophenyl)-2,7-dimethyl-1-morpholin-4-yl-1-(3-nitrophenyl)iminopyrazolo[4,5-c][1,5,2]diazaphosphinin-5-yl]propanenitrile has a molecular weight of 536.51 g/mol, XLogP of 4.50, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-(2-fluorophenyl)-2,7-dimethyl-1-morpholin-4-yl-1-(3-nitrophenyl)iminopyrazolo[4,5-c][1,5,2]diazaphosphinin-5-yl]propanenitrile is sourced from PubChem (CID 4157577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).