3-[1-(2-bromophenyl)imino-3-(2-fluorophenyl)-2,7-dimethyl-1-morpholin-4-ylpyrazolo[4,5-c][1,5,2]diazaphosphinin-5-yl]propanenitrile

C25H26BrFN7OP — CID 4062848

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

3-[1-(2-bromophenyl)imino-3-(2-fluorophenyl)-2,7-dimethyl-1-morpholin-4-ylpyrazolo[4,5-c][1,5,2]diazaphosphinin-5-yl]propanenitrile (PubChem CID 4062848) has the molecular formula C25H26BrFN7OP and a molecular weight of 570.41 g/mol. Its IUPAC name is 3-[1-(2-bromophenyl)imino-3-(2-fluorophenyl)-2,7-dimethyl-1-morpholin-4-ylpyrazolo[4,5-c][1,5,2]diazaphosphinin-5-yl]propanenitrile.

Molecular Properties

• Compound Name: 3-[1-(2-bromophenyl)imino-3-(2-fluorophenyl)-2,7-dimethyl-1-morpholin-4-ylpyrazolo[4,5-c][1,5,2]diazaphosphinin-5-yl]propanenitrile
• PubChem CID: 4062848
• Molecular Formula: C25H26BrFN7OP
• Molecular Weight: 570.41 g/mol
• Exact Mass: 569.11
• IUPAC Name: 3-[1-(2-bromophenyl)imino-3-(2-fluorophenyl)-2,7-dimethyl-1-morpholin-4-ylpyrazolo[4,5-c][1,5,2]diazaphosphinin-5-yl]propanenitrile
• SMILES: Cc1nn(CCC#N)c2c1P(=Nc1ccccc1Br)(N1CCOCC1)N(C)C(c1ccccc1F)=N2
• InChI: InChI=1S/C25H26BrFN7OP/c1-18-23-25(34(30-18)13-7-12-28)29-24(19-8-3-5-10-21(19)27)32(2)36(23,33-14-16-35-17-15-33)31-22-11-6-4-9-20(22)26/h3-6,8-11H,7,13-17H2,1-2H3
• InChIKey: LNNRIDJDXPDNTD-UHFFFAOYSA-N
• XLogP: 5.35
• TPSA: 82.04 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	570.41
LogP ≤ 5	5.35
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[1-(2-bromophenyl)imino-3-(2-fluorophenyl)-2,7-dimethyl-1-morpholin-4-ylpyrazolo[4,5-c][1,5,2]diazaphosphinin-5-yl]propanenitrile?

The IUPAC name of 3-[1-(2-bromophenyl)imino-3-(2-fluorophenyl)-2,7-dimethyl-1-morpholin-4-ylpyrazolo[4,5-c][1,5,2]diazaphosphinin-5-yl]propanenitrile (CID 4062848) is 3-[1-(2-bromophenyl)imino-3-(2-fluorophenyl)-2,7-dimethyl-1-morpholin-4-ylpyrazolo[4,5-c][1,5,2]diazaphosphinin-5-yl]propanenitrile.

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

The canonical SMILES for 3-[1-(2-bromophenyl)imino-3-(2-fluorophenyl)-2,7-dimethyl-1-morpholin-4-ylpyrazolo[4,5-c][1,5,2]diazaphosphinin-5-yl]propanenitrile is Cc1nn(CCC#N)c2c1P(=Nc1ccccc1Br)(N1CCOCC1)N(C)C(c1ccccc1F)=N2.

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

The InChIKey is LNNRIDJDXPDNTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26BrFN7OP/c1-18-23-25(34(30-18)13-7-12-28)29-24(19-8-3-5-10-21(19)27)32(2)36(23,33-14-16-35-17-15-33)31-22-11-6-4-9-20(22)26/h3-6,8-11H,7,13-17H2,1-2H3.

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

3-[1-(2-bromophenyl)imino-3-(2-fluorophenyl)-2,7-dimethyl-1-morpholin-4-ylpyrazolo[4,5-c][1,5,2]diazaphosphinin-5-yl]propanenitrile has a molecular weight of 570.41 g/mol, XLogP of 5.35, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1-(2-bromophenyl)imino-3-(2-fluorophenyl)-2,7-dimethyl-1-morpholin-4-ylpyrazolo[4,5-c][1,5,2]diazaphosphinin-5-yl]propanenitrile is sourced from PubChem (CID 4062848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).