dibenzyl 2,6-dimethyl-4-[3-(3-nitrophenyl)-1-phenylpyrazol-4-yl]-1,4-dihydropyridine-3,5-dicarboxylate

C38H32N4O6 — CID 4125376

About dibenzyl 2,6-dimethyl-4-[3-(3-nitrophenyl)-1-phenylpyrazol-4-yl]-1,4-dihydropyridine-3,5-dicarboxylate

dibenzyl 2,6-dimethyl-4-[3-(3-nitrophenyl)-1-phenylpyrazol-4-yl]-1,4-dihydropyridine-3,5-dicarboxylate (PubChem CID 4125376) has the molecular formula C38H32N4O6 and a molecular weight of 640.70 g/mol. Its IUPAC name is dibenzyl 2,6-dimethyl-4-[3-(3-nitrophenyl)-1-phenylpyrazol-4-yl]-1,4-dihydropyridine-3,5-dicarboxylate.

Molecular Properties

• Compound Name: dibenzyl 2,6-dimethyl-4-[3-(3-nitrophenyl)-1-phenylpyrazol-4-yl]-1,4-dihydropyridine-3,5-dicarboxylate
• PubChem CID: 4125376
• Molecular Formula: C38H32N4O6
• Molecular Weight: 640.70 g/mol
• Exact Mass: 640.23
• IUPAC Name: dibenzyl 2,6-dimethyl-4-[3-(3-nitrophenyl)-1-phenylpyrazol-4-yl]-1,4-dihydropyridine-3,5-dicarboxylate
• SMILES: CC1=C(C(=O)OCc2ccccc2)C(c2cn(-c3ccccc3)nc2-c2cccc([N+](=O)[O-])c2)C(C(=O)OCc2ccccc2)=C(C)N1
• InChI: InChI=1S/C38H32N4O6/c1-25-33(37(43)47-23-27-13-6-3-7-14-27)35(34(26(2)39-25)38(44)48-24-28-15-8-4-9-16-28)32-22-41(30-18-10-5-11-19-30)40-36(32)29-17-12-20-31(21-29)42(45)46/h3-22,35,39H,23-24H2,1-2H3
• InChIKey: OGKUEMNHFGODIB-UHFFFAOYSA-N
• XLogP: 7.17
• TPSA: 125.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	640.70
LogP ≤ 5	7.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

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 dibenzyl 2,6-dimethyl-4-[3-(3-nitrophenyl)-1-phenylpyrazol-4-yl]-1,4-dihydropyridine-3,5-dicarboxylate?

The IUPAC name of dibenzyl 2,6-dimethyl-4-[3-(3-nitrophenyl)-1-phenylpyrazol-4-yl]-1,4-dihydropyridine-3,5-dicarboxylate (CID 4125376) is dibenzyl 2,6-dimethyl-4-[3-(3-nitrophenyl)-1-phenylpyrazol-4-yl]-1,4-dihydropyridine-3,5-dicarboxylate.

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

The canonical SMILES for dibenzyl 2,6-dimethyl-4-[3-(3-nitrophenyl)-1-phenylpyrazol-4-yl]-1,4-dihydropyridine-3,5-dicarboxylate is CC1=C(C(=O)OCc2ccccc2)C(c2cn(-c3ccccc3)nc2-c2cccc([N+](=O)[O-])c2)C(C(=O)OCc2ccccc2)=C(C)N1.

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

The InChIKey is OGKUEMNHFGODIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H32N4O6/c1-25-33(37(43)47-23-27-13-6-3-7-14-27)35(34(26(2)39-25)38(44)48-24-28-15-8-4-9-16-28)32-22-41(30-18-10-5-11-19-30)40-36(32)29-17-12-20-31(21-29)42(45)46/h3-22,35,39H,23-24H2,1-2H3.

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

dibenzyl 2,6-dimethyl-4-[3-(3-nitrophenyl)-1-phenylpyrazol-4-yl]-1,4-dihydropyridine-3,5-dicarboxylate has a molecular weight of 640.70 g/mol, XLogP of 7.17, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for dibenzyl 2,6-dimethyl-4-[3-(3-nitrophenyl)-1-phenylpyrazol-4-yl]-1,4-dihydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 4125376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).