diethyl 4-[3-methoxycarbonyl-1-(4-nitrophenyl)pyrazol-4-yl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate

C24H26N4O8 — CID 11397879

About diethyl 4-[3-methoxycarbonyl-1-(4-nitrophenyl)pyrazol-4-yl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate

diethyl 4-[3-methoxycarbonyl-1-(4-nitrophenyl)pyrazol-4-yl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate (PubChem CID 11397879) has the molecular formula C24H26N4O8 and a molecular weight of 498.49 g/mol. Its IUPAC name is diethyl 4-[3-methoxycarbonyl-1-(4-nitrophenyl)pyrazol-4-yl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate.

Molecular Properties

• Compound Name: diethyl 4-[3-methoxycarbonyl-1-(4-nitrophenyl)pyrazol-4-yl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
• PubChem CID: 11397879
• Molecular Formula: C24H26N4O8
• Molecular Weight: 498.49 g/mol
• Exact Mass: 498.18
• IUPAC Name: diethyl 4-[3-methoxycarbonyl-1-(4-nitrophenyl)pyrazol-4-yl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
• SMILES: CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1c1cn(-c2ccc([N+](=O)[O-])cc2)nc1C(=O)OC
• InChI: InChI=1S/C24H26N4O8/c1-6-35-22(29)18-13(3)25-14(4)19(23(30)36-7-2)20(18)17-12-27(26-21(17)24(31)34-5)15-8-10-16(11-9-15)28(32)33/h8-12,20,25H,6-7H2,1-5H3
• InChIKey: GVAOLDMREKDNGP-UHFFFAOYSA-N
• XLogP: 2.93
• TPSA: 151.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	498.49
LogP ≤ 5	2.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'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 diethyl 4-[3-methoxycarbonyl-1-(4-nitrophenyl)pyrazol-4-yl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate?

The IUPAC name of diethyl 4-[3-methoxycarbonyl-1-(4-nitrophenyl)pyrazol-4-yl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate (CID 11397879) is diethyl 4-[3-methoxycarbonyl-1-(4-nitrophenyl)pyrazol-4-yl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate.

What is the SMILES notation for diethyl 4-[3-methoxycarbonyl-1-(4-nitrophenyl)pyrazol-4-yl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate?

The canonical SMILES for diethyl 4-[3-methoxycarbonyl-1-(4-nitrophenyl)pyrazol-4-yl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate is CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1c1cn(-c2ccc([N+](=O)[O-])cc2)nc1C(=O)OC.

What is the InChIKey of diethyl 4-[3-methoxycarbonyl-1-(4-nitrophenyl)pyrazol-4-yl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate?

The InChIKey is GVAOLDMREKDNGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N4O8/c1-6-35-22(29)18-13(3)25-14(4)19(23(30)36-7-2)20(18)17-12-27(26-21(17)24(31)34-5)15-8-10-16(11-9-15)28(32)33/h8-12,20,25H,6-7H2,1-5H3.

What are the key properties of diethyl 4-[3-methoxycarbonyl-1-(4-nitrophenyl)pyrazol-4-yl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate?

diethyl 4-[3-methoxycarbonyl-1-(4-nitrophenyl)pyrazol-4-yl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate has a molecular weight of 498.49 g/mol, XLogP of 2.93, 8 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for diethyl 4-[3-methoxycarbonyl-1-(4-nitrophenyl)pyrazol-4-yl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 11397879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).