ethyl 2-(3,4-dichlorophenyl)-1-ethyl-6-[[4-(methoxyamino)-5-methylpyrazol-1-yl]methyl]-4-oxopyridine-3-carboxylate

C22H24Cl2N4O4 — CID 168932786

About ethyl 2-(3,4-dichlorophenyl)-1-ethyl-6-[[4-(methoxyamino)-5-methylpyrazol-1-yl]methyl]-4-oxopyridine-3-carboxylate

ethyl 2-(3,4-dichlorophenyl)-1-ethyl-6-[[4-(methoxyamino)-5-methylpyrazol-1-yl]methyl]-4-oxopyridine-3-carboxylate (PubChem CID 168932786) has the molecular formula C22H24Cl2N4O4 and a molecular weight of 479.36 g/mol. Its IUPAC name is ethyl 2-(3,4-dichlorophenyl)-1-ethyl-6-[[4-(methoxyamino)-5-methylpyrazol-1-yl]methyl]-4-oxopyridine-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 2-(3,4-dichlorophenyl)-1-ethyl-6-[[4-(methoxyamino)-5-methylpyrazol-1-yl]methyl]-4-oxopyridine-3-carboxylate
• PubChem CID: 168932786
• Molecular Formula: C22H24Cl2N4O4
• Molecular Weight: 479.36 g/mol
• Exact Mass: 478.12
• IUPAC Name: ethyl 2-(3,4-dichlorophenyl)-1-ethyl-6-[[4-(methoxyamino)-5-methylpyrazol-1-yl]methyl]-4-oxopyridine-3-carboxylate
• SMILES: CCOC(=O)c1c(-c2ccc(Cl)c(Cl)c2)n(CC)c(Cn2ncc(NOC)c2C)cc1=O
• InChI: InChI=1S/C22H24Cl2N4O4/c1-5-27-15(12-28-13(3)18(11-25-28)26-31-4)10-19(29)20(22(30)32-6-2)21(27)14-7-8-16(23)17(24)9-14/h7-11,26H,5-6,12H2,1-4H3
• InChIKey: WCEVWHRPSBAXKS-UHFFFAOYSA-N
• XLogP: 4.55
• TPSA: 87.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	479.36
LogP ≤ 5	4.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(3,4-dichlorophenyl)-1-ethyl-6-[[4-(methoxyamino)-5-methylpyrazol-1-yl]methyl]-4-oxopyridine-3-carboxylate?

The IUPAC name of ethyl 2-(3,4-dichlorophenyl)-1-ethyl-6-[[4-(methoxyamino)-5-methylpyrazol-1-yl]methyl]-4-oxopyridine-3-carboxylate (CID 168932786) is ethyl 2-(3,4-dichlorophenyl)-1-ethyl-6-[[4-(methoxyamino)-5-methylpyrazol-1-yl]methyl]-4-oxopyridine-3-carboxylate.

What is the SMILES notation for ethyl 2-(3,4-dichlorophenyl)-1-ethyl-6-[[4-(methoxyamino)-5-methylpyrazol-1-yl]methyl]-4-oxopyridine-3-carboxylate?

The canonical SMILES for ethyl 2-(3,4-dichlorophenyl)-1-ethyl-6-[[4-(methoxyamino)-5-methylpyrazol-1-yl]methyl]-4-oxopyridine-3-carboxylate is CCOC(=O)c1c(-c2ccc(Cl)c(Cl)c2)n(CC)c(Cn2ncc(NOC)c2C)cc1=O.

What is the InChIKey of ethyl 2-(3,4-dichlorophenyl)-1-ethyl-6-[[4-(methoxyamino)-5-methylpyrazol-1-yl]methyl]-4-oxopyridine-3-carboxylate?

The InChIKey is WCEVWHRPSBAXKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24Cl2N4O4/c1-5-27-15(12-28-13(3)18(11-25-28)26-31-4)10-19(29)20(22(30)32-6-2)21(27)14-7-8-16(23)17(24)9-14/h7-11,26H,5-6,12H2,1-4H3.

What are the key properties of ethyl 2-(3,4-dichlorophenyl)-1-ethyl-6-[[4-(methoxyamino)-5-methylpyrazol-1-yl]methyl]-4-oxopyridine-3-carboxylate?

ethyl 2-(3,4-dichlorophenyl)-1-ethyl-6-[[4-(methoxyamino)-5-methylpyrazol-1-yl]methyl]-4-oxopyridine-3-carboxylate has a molecular weight of 479.36 g/mol, XLogP of 4.55, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-(3,4-dichlorophenyl)-1-ethyl-6-[[4-(methoxyamino)-5-methylpyrazol-1-yl]methyl]-4-oxopyridine-3-carboxylate is sourced from PubChem (CID 168932786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).