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

C27H28BrFN7OP — CID 3342473

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

3-[1-(2-bromophenyl)imino-2-cyclopropyl-3-(2-fluorophenyl)-7-methyl-1-morpholin-4-ylpyrazolo[4,5-c][1,5,2]diazaphosphinin-5-yl]propanenitrile (PubChem CID 3342473) has the molecular formula C27H28BrFN7OP and a molecular weight of 596.45 g/mol. Its IUPAC name is 3-[1-(2-bromophenyl)imino-2-cyclopropyl-3-(2-fluorophenyl)-7-methyl-1-morpholin-4-ylpyrazolo[4,5-c][1,5,2]diazaphosphinin-5-yl]propanenitrile.

Molecular Properties

• Compound Name: 3-[1-(2-bromophenyl)imino-2-cyclopropyl-3-(2-fluorophenyl)-7-methyl-1-morpholin-4-ylpyrazolo[4,5-c][1,5,2]diazaphosphinin-5-yl]propanenitrile
• PubChem CID: 3342473
• Molecular Formula: C27H28BrFN7OP
• Molecular Weight: 596.45 g/mol
• Exact Mass: 595.13
• IUPAC Name: 3-[1-(2-bromophenyl)imino-2-cyclopropyl-3-(2-fluorophenyl)-7-methyl-1-morpholin-4-ylpyrazolo[4,5-c][1,5,2]diazaphosphinin-5-yl]propanenitrile
• SMILES: Cc1nn(CCC#N)c2c1P(=Nc1ccccc1Br)(N1CCOCC1)N(C1CC1)C(c1ccccc1F)=N2
• InChI: InChI=1S/C27H28BrFN7OP/c1-19-25-27(35(32-19)14-6-13-30)31-26(21-7-2-4-9-23(21)29)36(20-11-12-20)38(25,34-15-17-37-18-16-34)33-24-10-5-3-8-22(24)28/h2-5,7-10,20H,6,11-12,14-18H2,1H3
• InChIKey: MDGMGYUMVKSPEO-UHFFFAOYSA-N
• XLogP: 5.88
• TPSA: 82.04 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	596.45
LogP ≤ 5	5.88
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-2-cyclopropyl-3-(2-fluorophenyl)-7-methyl-1-morpholin-4-ylpyrazolo[4,5-c][1,5,2]diazaphosphinin-5-yl]propanenitrile?

The IUPAC name of 3-[1-(2-bromophenyl)imino-2-cyclopropyl-3-(2-fluorophenyl)-7-methyl-1-morpholin-4-ylpyrazolo[4,5-c][1,5,2]diazaphosphinin-5-yl]propanenitrile (CID 3342473) is 3-[1-(2-bromophenyl)imino-2-cyclopropyl-3-(2-fluorophenyl)-7-methyl-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-2-cyclopropyl-3-(2-fluorophenyl)-7-methyl-1-morpholin-4-ylpyrazolo[4,5-c][1,5,2]diazaphosphinin-5-yl]propanenitrile?

The canonical SMILES for 3-[1-(2-bromophenyl)imino-2-cyclopropyl-3-(2-fluorophenyl)-7-methyl-1-morpholin-4-ylpyrazolo[4,5-c][1,5,2]diazaphosphinin-5-yl]propanenitrile is Cc1nn(CCC#N)c2c1P(=Nc1ccccc1Br)(N1CCOCC1)N(C1CC1)C(c1ccccc1F)=N2.

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

The InChIKey is MDGMGYUMVKSPEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28BrFN7OP/c1-19-25-27(35(32-19)14-6-13-30)31-26(21-7-2-4-9-23(21)29)36(20-11-12-20)38(25,34-15-17-37-18-16-34)33-24-10-5-3-8-22(24)28/h2-5,7-10,20H,6,11-12,14-18H2,1H3.

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

3-[1-(2-bromophenyl)imino-2-cyclopropyl-3-(2-fluorophenyl)-7-methyl-1-morpholin-4-ylpyrazolo[4,5-c][1,5,2]diazaphosphinin-5-yl]propanenitrile has a molecular weight of 596.45 g/mol, XLogP of 5.88, 6 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-2-cyclopropyl-3-(2-fluorophenyl)-7-methyl-1-morpholin-4-ylpyrazolo[4,5-c][1,5,2]diazaphosphinin-5-yl]propanenitrile is sourced from PubChem (CID 3342473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).