3-[3-(4-fluorophenyl)-2,7-dimethyl-1-oxo-1-[2-(trifluoromethyl)anilino]pyrazolo[4,5-c][1,5,2]diazaphosphinin-5-yl]propanenitrile

C22H19F4N6OP — CID 2324498

About 3-[3-(4-fluorophenyl)-2,7-dimethyl-1-oxo-1-[2-(trifluoromethyl)anilino]pyrazolo[4,5-c][1,5,2]diazaphosphinin-5-yl]propanenitrile

3-[3-(4-fluorophenyl)-2,7-dimethyl-1-oxo-1-[2-(trifluoromethyl)anilino]pyrazolo[4,5-c][1,5,2]diazaphosphinin-5-yl]propanenitrile (PubChem CID 2324498) has the molecular formula C22H19F4N6OP and a molecular weight of 490.40 g/mol. Its IUPAC name is 3-[3-(4-fluorophenyl)-2,7-dimethyl-1-oxo-1-[2-(trifluoromethyl)anilino]pyrazolo[4,5-c][1,5,2]diazaphosphinin-5-yl]propanenitrile.

Molecular Properties

• Compound Name: 3-[3-(4-fluorophenyl)-2,7-dimethyl-1-oxo-1-[2-(trifluoromethyl)anilino]pyrazolo[4,5-c][1,5,2]diazaphosphinin-5-yl]propanenitrile
• PubChem CID: 2324498
• Molecular Formula: C22H19F4N6OP
• Molecular Weight: 490.40 g/mol
• Exact Mass: 490.13
• IUPAC Name: 3-[3-(4-fluorophenyl)-2,7-dimethyl-1-oxo-1-[2-(trifluoromethyl)anilino]pyrazolo[4,5-c][1,5,2]diazaphosphinin-5-yl]propanenitrile
• SMILES: Cc1nn(CCC#N)c2c1P(=O)(Nc1ccccc1C(F)(F)F)N(C)C(c1ccc(F)cc1)=N2
• InChI: InChI=1S/C22H19F4N6OP/c1-14-19-21(32(29-14)13-5-12-27)28-20(15-8-10-16(23)11-9-15)31(2)34(19,33)30-18-7-4-3-6-17(18)22(24,25)26/h3-4,6-11H,5,13H2,1-2H3,(H,30,33)
• InChIKey: XDKVLYISFNNJFP-UHFFFAOYSA-N
• XLogP: 5.22
• TPSA: 86.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	490.40
LogP ≤ 5	5.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[3-(4-fluorophenyl)-2,7-dimethyl-1-oxo-1-[2-(trifluoromethyl)anilino]pyrazolo[4,5-c][1,5,2]diazaphosphinin-5-yl]propanenitrile?

The IUPAC name of 3-[3-(4-fluorophenyl)-2,7-dimethyl-1-oxo-1-[2-(trifluoromethyl)anilino]pyrazolo[4,5-c][1,5,2]diazaphosphinin-5-yl]propanenitrile (CID 2324498) is 3-[3-(4-fluorophenyl)-2,7-dimethyl-1-oxo-1-[2-(trifluoromethyl)anilino]pyrazolo[4,5-c][1,5,2]diazaphosphinin-5-yl]propanenitrile.

What is the SMILES notation for 3-[3-(4-fluorophenyl)-2,7-dimethyl-1-oxo-1-[2-(trifluoromethyl)anilino]pyrazolo[4,5-c][1,5,2]diazaphosphinin-5-yl]propanenitrile?

The canonical SMILES for 3-[3-(4-fluorophenyl)-2,7-dimethyl-1-oxo-1-[2-(trifluoromethyl)anilino]pyrazolo[4,5-c][1,5,2]diazaphosphinin-5-yl]propanenitrile is Cc1nn(CCC#N)c2c1P(=O)(Nc1ccccc1C(F)(F)F)N(C)C(c1ccc(F)cc1)=N2.

What is the InChIKey of 3-[3-(4-fluorophenyl)-2,7-dimethyl-1-oxo-1-[2-(trifluoromethyl)anilino]pyrazolo[4,5-c][1,5,2]diazaphosphinin-5-yl]propanenitrile?

The InChIKey is XDKVLYISFNNJFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F4N6OP/c1-14-19-21(32(29-14)13-5-12-27)28-20(15-8-10-16(23)11-9-15)31(2)34(19,33)30-18-7-4-3-6-17(18)22(24,25)26/h3-4,6-11H,5,13H2,1-2H3,(H,30,33).

What are the key properties of 3-[3-(4-fluorophenyl)-2,7-dimethyl-1-oxo-1-[2-(trifluoromethyl)anilino]pyrazolo[4,5-c][1,5,2]diazaphosphinin-5-yl]propanenitrile?

3-[3-(4-fluorophenyl)-2,7-dimethyl-1-oxo-1-[2-(trifluoromethyl)anilino]pyrazolo[4,5-c][1,5,2]diazaphosphinin-5-yl]propanenitrile has a molecular weight of 490.40 g/mol, XLogP of 5.22, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-(4-fluorophenyl)-2,7-dimethyl-1-oxo-1-[2-(trifluoromethyl)anilino]pyrazolo[4,5-c][1,5,2]diazaphosphinin-5-yl]propanenitrile is sourced from PubChem (CID 2324498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).