[4-(6-oxo-4,5-dihydro-1H-pyridazin-3-yl)phenyl]methyl 2,6-dimethyl-5-nitro-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carboxylate

C26H23F3N4O5 — CID 14230413

About [4-(6-oxo-4,5-dihydro-1H-pyridazin-3-yl)phenyl]methyl 2,6-dimethyl-5-nitro-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carboxylate

[4-(6-oxo-4,5-dihydro-1H-pyridazin-3-yl)phenyl]methyl 2,6-dimethyl-5-nitro-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carboxylate (PubChem CID 14230413) has the molecular formula C26H23F3N4O5 and a molecular weight of 528.49 g/mol. Its IUPAC name is [4-(6-oxo-4,5-dihydro-1H-pyridazin-3-yl)phenyl]methyl 2,6-dimethyl-5-nitro-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carboxylate.

Molecular Properties

• Compound Name: [4-(6-oxo-4,5-dihydro-1H-pyridazin-3-yl)phenyl]methyl 2,6-dimethyl-5-nitro-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carboxylate
• PubChem CID: 14230413
• Molecular Formula: C26H23F3N4O5
• Molecular Weight: 528.49 g/mol
• Exact Mass: 528.16
• IUPAC Name: [4-(6-oxo-4,5-dihydro-1H-pyridazin-3-yl)phenyl]methyl 2,6-dimethyl-5-nitro-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carboxylate
• SMILES: CC1=C(C(=O)OCc2ccc(C3=NNC(=O)CC3)cc2)C(c2ccccc2C(F)(F)F)C([N+](=O)[O-])=C(C)N1
• InChI: InChI=1S/C26H23F3N4O5/c1-14-22(25(35)38-13-16-7-9-17(10-8-16)20-11-12-21(34)32-31-20)23(24(33(36)37)15(2)30-14)18-5-3-4-6-19(18)26(27,28)29/h3-10,23,30H,11-13H2,1-2H3,(H,32,34)
• InChIKey: FTPIMMVBTLJOOI-UHFFFAOYSA-N
• XLogP: 4.53
• TPSA: 122.93 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.49
LogP ≤ 5	4.53
H-Bond Donors ≤ 5	2
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'}

Frequently Asked Questions

What is the IUPAC name of [4-(6-oxo-4,5-dihydro-1H-pyridazin-3-yl)phenyl]methyl 2,6-dimethyl-5-nitro-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carboxylate?

The IUPAC name of [4-(6-oxo-4,5-dihydro-1H-pyridazin-3-yl)phenyl]methyl 2,6-dimethyl-5-nitro-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carboxylate (CID 14230413) is [4-(6-oxo-4,5-dihydro-1H-pyridazin-3-yl)phenyl]methyl 2,6-dimethyl-5-nitro-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carboxylate.

What is the SMILES notation for [4-(6-oxo-4,5-dihydro-1H-pyridazin-3-yl)phenyl]methyl 2,6-dimethyl-5-nitro-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carboxylate?

The canonical SMILES for [4-(6-oxo-4,5-dihydro-1H-pyridazin-3-yl)phenyl]methyl 2,6-dimethyl-5-nitro-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carboxylate is CC1=C(C(=O)OCc2ccc(C3=NNC(=O)CC3)cc2)C(c2ccccc2C(F)(F)F)C([N+](=O)[O-])=C(C)N1.

What is the InChIKey of [4-(6-oxo-4,5-dihydro-1H-pyridazin-3-yl)phenyl]methyl 2,6-dimethyl-5-nitro-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carboxylate?

The InChIKey is FTPIMMVBTLJOOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23F3N4O5/c1-14-22(25(35)38-13-16-7-9-17(10-8-16)20-11-12-21(34)32-31-20)23(24(33(36)37)15(2)30-14)18-5-3-4-6-19(18)26(27,28)29/h3-10,23,30H,11-13H2,1-2H3,(H,32,34).

What are the key properties of [4-(6-oxo-4,5-dihydro-1H-pyridazin-3-yl)phenyl]methyl 2,6-dimethyl-5-nitro-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carboxylate?

[4-(6-oxo-4,5-dihydro-1H-pyridazin-3-yl)phenyl]methyl 2,6-dimethyl-5-nitro-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carboxylate has a molecular weight of 528.49 g/mol, XLogP of 4.53, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [4-(6-oxo-4,5-dihydro-1H-pyridazin-3-yl)phenyl]methyl 2,6-dimethyl-5-nitro-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carboxylate is sourced from PubChem (CID 14230413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).