3-[1-(2-bromo-4-nitroanilino)-3-(2-fluorophenyl)-2,7-dimethyl-1-oxopyrazolo[4,5-c][1,5,2]diazaphosphinin-5-yl]propanenitrile

C21H18BrFN7O3P — CID 4131828

About 3-[1-(2-bromo-4-nitroanilino)-3-(2-fluorophenyl)-2,7-dimethyl-1-oxopyrazolo[4,5-c][1,5,2]diazaphosphinin-5-yl]propanenitrile

3-[1-(2-bromo-4-nitroanilino)-3-(2-fluorophenyl)-2,7-dimethyl-1-oxopyrazolo[4,5-c][1,5,2]diazaphosphinin-5-yl]propanenitrile (PubChem CID 4131828) has the molecular formula C21H18BrFN7O3P and a molecular weight of 546.30 g/mol. Its IUPAC name is 3-[1-(2-bromo-4-nitroanilino)-3-(2-fluorophenyl)-2,7-dimethyl-1-oxopyrazolo[4,5-c][1,5,2]diazaphosphinin-5-yl]propanenitrile.

Molecular Properties

• Compound Name: 3-[1-(2-bromo-4-nitroanilino)-3-(2-fluorophenyl)-2,7-dimethyl-1-oxopyrazolo[4,5-c][1,5,2]diazaphosphinin-5-yl]propanenitrile
• PubChem CID: 4131828
• Molecular Formula: C21H18BrFN7O3P
• Molecular Weight: 546.30 g/mol
• Exact Mass: 545.04
• IUPAC Name: 3-[1-(2-bromo-4-nitroanilino)-3-(2-fluorophenyl)-2,7-dimethyl-1-oxopyrazolo[4,5-c][1,5,2]diazaphosphinin-5-yl]propanenitrile
• SMILES: Cc1nn(CCC#N)c2c1P(=O)(Nc1ccc([N+](=O)[O-])cc1Br)N(C)C(c1ccccc1F)=N2
• InChI: InChI=1S/C21H18BrFN7O3P/c1-13-19-21(29(26-13)11-5-10-24)25-20(15-6-3-4-7-17(15)23)28(2)34(19,33)27-18-9-8-14(30(31)32)12-16(18)22/h3-4,6-9,12H,5,11H2,1-2H3,(H,27,33)
• InChIKey: OXXHBSZOQLAKAT-UHFFFAOYSA-N
• XLogP: 4.87
• TPSA: 129.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	546.30
LogP ≤ 5	4.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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-[1-(2-bromo-4-nitroanilino)-3-(2-fluorophenyl)-2,7-dimethyl-1-oxopyrazolo[4,5-c][1,5,2]diazaphosphinin-5-yl]propanenitrile?

The IUPAC name of 3-[1-(2-bromo-4-nitroanilino)-3-(2-fluorophenyl)-2,7-dimethyl-1-oxopyrazolo[4,5-c][1,5,2]diazaphosphinin-5-yl]propanenitrile (CID 4131828) is 3-[1-(2-bromo-4-nitroanilino)-3-(2-fluorophenyl)-2,7-dimethyl-1-oxopyrazolo[4,5-c][1,5,2]diazaphosphinin-5-yl]propanenitrile.

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

The canonical SMILES for 3-[1-(2-bromo-4-nitroanilino)-3-(2-fluorophenyl)-2,7-dimethyl-1-oxopyrazolo[4,5-c][1,5,2]diazaphosphinin-5-yl]propanenitrile is Cc1nn(CCC#N)c2c1P(=O)(Nc1ccc([N+](=O)[O-])cc1Br)N(C)C(c1ccccc1F)=N2.

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

The InChIKey is OXXHBSZOQLAKAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18BrFN7O3P/c1-13-19-21(29(26-13)11-5-10-24)25-20(15-6-3-4-7-17(15)23)28(2)34(19,33)27-18-9-8-14(30(31)32)12-16(18)22/h3-4,6-9,12H,5,11H2,1-2H3,(H,27,33).

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

3-[1-(2-bromo-4-nitroanilino)-3-(2-fluorophenyl)-2,7-dimethyl-1-oxopyrazolo[4,5-c][1,5,2]diazaphosphinin-5-yl]propanenitrile has a molecular weight of 546.30 g/mol, XLogP of 4.87, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1-(2-bromo-4-nitroanilino)-3-(2-fluorophenyl)-2,7-dimethyl-1-oxopyrazolo[4,5-c][1,5,2]diazaphosphinin-5-yl]propanenitrile is sourced from PubChem (CID 4131828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).