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

C34H40N4O7 — CID 4252080

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

bis(2-methylpropyl) 4-[3-(4-ethoxy-3-nitrophenyl)-1-phenylpyrazol-4-yl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate (PubChem CID 4252080) has the molecular formula C34H40N4O7 and a molecular weight of 616.72 g/mol. Its IUPAC name is bis(2-methylpropyl) 4-[3-(4-ethoxy-3-nitrophenyl)-1-phenylpyrazol-4-yl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate.

Molecular Properties

• Compound Name: bis(2-methylpropyl) 4-[3-(4-ethoxy-3-nitrophenyl)-1-phenylpyrazol-4-yl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
• PubChem CID: 4252080
• Molecular Formula: C34H40N4O7
• Molecular Weight: 616.72 g/mol
• Exact Mass: 616.29
• IUPAC Name: bis(2-methylpropyl) 4-[3-(4-ethoxy-3-nitrophenyl)-1-phenylpyrazol-4-yl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
• SMILES: CCOc1ccc(-c2nn(-c3ccccc3)cc2C2C(C(=O)OCC(C)C)=C(C)NC(C)=C2C(=O)OCC(C)C)cc1[N+](=O)[O-]
• InChI: InChI=1S/C34H40N4O7/c1-8-43-28-15-14-24(16-27(28)38(41)42)32-26(17-37(36-32)25-12-10-9-11-13-25)31-29(33(39)44-18-20(2)3)22(6)35-23(7)30(31)34(40)45-19-21(4)5/h9-17,20-21,31,35H,8,18-19H2,1-7H3
• InChIKey: ZCMYSEAHMHVUCF-UHFFFAOYSA-N
• XLogP: 6.48
• TPSA: 134.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	616.72
LogP ≤ 5	6.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

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

The IUPAC name of bis(2-methylpropyl) 4-[3-(4-ethoxy-3-nitrophenyl)-1-phenylpyrazol-4-yl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate (CID 4252080) is bis(2-methylpropyl) 4-[3-(4-ethoxy-3-nitrophenyl)-1-phenylpyrazol-4-yl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate.

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

The canonical SMILES for bis(2-methylpropyl) 4-[3-(4-ethoxy-3-nitrophenyl)-1-phenylpyrazol-4-yl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate is CCOc1ccc(-c2nn(-c3ccccc3)cc2C2C(C(=O)OCC(C)C)=C(C)NC(C)=C2C(=O)OCC(C)C)cc1[N+](=O)[O-].

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

The InChIKey is ZCMYSEAHMHVUCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H40N4O7/c1-8-43-28-15-14-24(16-27(28)38(41)42)32-26(17-37(36-32)25-12-10-9-11-13-25)31-29(33(39)44-18-20(2)3)22(6)35-23(7)30(31)34(40)45-19-21(4)5/h9-17,20-21,31,35H,8,18-19H2,1-7H3.

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

bis(2-methylpropyl) 4-[3-(4-ethoxy-3-nitrophenyl)-1-phenylpyrazol-4-yl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate has a molecular weight of 616.72 g/mol, XLogP of 6.48, 12 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for bis(2-methylpropyl) 4-[3-(4-ethoxy-3-nitrophenyl)-1-phenylpyrazol-4-yl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 4252080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).