4-(4-methylphenyl)-6-oxo-2-(trifluoromethyl)-2-[1-(5,5,5-trifluoropentyl)pyrazol-4-yl]-1,3-dihydropyridine-5-carbonitrile

C22H20F6N4O — CID 122362842

About 4-(4-methylphenyl)-6-oxo-2-(trifluoromethyl)-2-[1-(5,5,5-trifluoropentyl)pyrazol-4-yl]-1,3-dihydropyridine-5-carbonitrile

4-(4-methylphenyl)-6-oxo-2-(trifluoromethyl)-2-[1-(5,5,5-trifluoropentyl)pyrazol-4-yl]-1,3-dihydropyridine-5-carbonitrile (PubChem CID 122362842) has the molecular formula C22H20F6N4O and a molecular weight of 470.42 g/mol. Its IUPAC name is 4-(4-methylphenyl)-6-oxo-2-(trifluoromethyl)-2-[1-(5,5,5-trifluoropentyl)pyrazol-4-yl]-1,3-dihydropyridine-5-carbonitrile.

Molecular Properties

• Compound Name: 4-(4-methylphenyl)-6-oxo-2-(trifluoromethyl)-2-[1-(5,5,5-trifluoropentyl)pyrazol-4-yl]-1,3-dihydropyridine-5-carbonitrile
• PubChem CID: 122362842
• Molecular Formula: C22H20F6N4O
• Molecular Weight: 470.42 g/mol
• Exact Mass: 470.15
• IUPAC Name: 4-(4-methylphenyl)-6-oxo-2-(trifluoromethyl)-2-[1-(5,5,5-trifluoropentyl)pyrazol-4-yl]-1,3-dihydropyridine-5-carbonitrile
• SMILES: Cc1ccc(C2=C(C#N)C(=O)NC(c3cnn(CCCCC(F)(F)F)c3)(C(F)(F)F)C2)cc1
• InChI: InChI=1S/C22H20F6N4O/c1-14-4-6-15(7-5-14)17-10-20(22(26,27)28,31-19(33)18(17)11-29)16-12-30-32(13-16)9-3-2-8-21(23,24)25/h4-7,12-13H,2-3,8-10H2,1H3,(H,31,33)
• InChIKey: FGTLMEIDIOFLMZ-UHFFFAOYSA-N
• XLogP: 5.18
• TPSA: 70.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	470.42
LogP ≤ 5	5.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-(4-methylphenyl)-6-oxo-2-(trifluoromethyl)-2-[1-(5,5,5-trifluoropentyl)pyrazol-4-yl]-1,3-dihydropyridine-5-carbonitrile?

The IUPAC name of 4-(4-methylphenyl)-6-oxo-2-(trifluoromethyl)-2-[1-(5,5,5-trifluoropentyl)pyrazol-4-yl]-1,3-dihydropyridine-5-carbonitrile (CID 122362842) is 4-(4-methylphenyl)-6-oxo-2-(trifluoromethyl)-2-[1-(5,5,5-trifluoropentyl)pyrazol-4-yl]-1,3-dihydropyridine-5-carbonitrile.

What is the SMILES notation for 4-(4-methylphenyl)-6-oxo-2-(trifluoromethyl)-2-[1-(5,5,5-trifluoropentyl)pyrazol-4-yl]-1,3-dihydropyridine-5-carbonitrile?

The canonical SMILES for 4-(4-methylphenyl)-6-oxo-2-(trifluoromethyl)-2-[1-(5,5,5-trifluoropentyl)pyrazol-4-yl]-1,3-dihydropyridine-5-carbonitrile is Cc1ccc(C2=C(C#N)C(=O)NC(c3cnn(CCCCC(F)(F)F)c3)(C(F)(F)F)C2)cc1.

What is the InChIKey of 4-(4-methylphenyl)-6-oxo-2-(trifluoromethyl)-2-[1-(5,5,5-trifluoropentyl)pyrazol-4-yl]-1,3-dihydropyridine-5-carbonitrile?

The InChIKey is FGTLMEIDIOFLMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F6N4O/c1-14-4-6-15(7-5-14)17-10-20(22(26,27)28,31-19(33)18(17)11-29)16-12-30-32(13-16)9-3-2-8-21(23,24)25/h4-7,12-13H,2-3,8-10H2,1H3,(H,31,33).

What are the key properties of 4-(4-methylphenyl)-6-oxo-2-(trifluoromethyl)-2-[1-(5,5,5-trifluoropentyl)pyrazol-4-yl]-1,3-dihydropyridine-5-carbonitrile?

4-(4-methylphenyl)-6-oxo-2-(trifluoromethyl)-2-[1-(5,5,5-trifluoropentyl)pyrazol-4-yl]-1,3-dihydropyridine-5-carbonitrile has a molecular weight of 470.42 g/mol, XLogP of 5.18, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(4-methylphenyl)-6-oxo-2-(trifluoromethyl)-2-[1-(5,5,5-trifluoropentyl)pyrazol-4-yl]-1,3-dihydropyridine-5-carbonitrile is sourced from PubChem (CID 122362842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).