bis(prop-2-enyl) 2,6-dimethyl-4-[1-phenyl-3-(4-propoxyphenyl)pyrazol-4-yl]-1,4-dihydropyridine-3,5-dicarboxylate

C33H35N3O5 — CID 3651532

About bis(prop-2-enyl) 2,6-dimethyl-4-[1-phenyl-3-(4-propoxyphenyl)pyrazol-4-yl]-1,4-dihydropyridine-3,5-dicarboxylate

bis(prop-2-enyl) 2,6-dimethyl-4-[1-phenyl-3-(4-propoxyphenyl)pyrazol-4-yl]-1,4-dihydropyridine-3,5-dicarboxylate (PubChem CID 3651532) has the molecular formula C33H35N3O5 and a molecular weight of 553.66 g/mol. Its IUPAC name is bis(prop-2-enyl) 2,6-dimethyl-4-[1-phenyl-3-(4-propoxyphenyl)pyrazol-4-yl]-1,4-dihydropyridine-3,5-dicarboxylate.

Molecular Properties

• Compound Name: bis(prop-2-enyl) 2,6-dimethyl-4-[1-phenyl-3-(4-propoxyphenyl)pyrazol-4-yl]-1,4-dihydropyridine-3,5-dicarboxylate
• PubChem CID: 3651532
• Molecular Formula: C33H35N3O5
• Molecular Weight: 553.66 g/mol
• Exact Mass: 553.26
• IUPAC Name: bis(prop-2-enyl) 2,6-dimethyl-4-[1-phenyl-3-(4-propoxyphenyl)pyrazol-4-yl]-1,4-dihydropyridine-3,5-dicarboxylate
• SMILES: C=CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC=C)C1c1cn(-c2ccccc2)nc1-c1ccc(OCCC)cc1
• InChI: InChI=1S/C33H35N3O5/c1-6-18-39-26-16-14-24(15-17-26)31-27(21-36(35-31)25-12-10-9-11-13-25)30-28(32(37)40-19-7-2)22(4)34-23(5)29(30)33(38)41-20-8-3/h7-17,21,30,34H,2-3,6,18-20H2,1,4-5H3
• InChIKey: DLZDOFVAYVOOAD-UHFFFAOYSA-N
• XLogP: 6.02
• TPSA: 91.68 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	553.66
LogP ≤ 5	6.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of bis(prop-2-enyl) 2,6-dimethyl-4-[1-phenyl-3-(4-propoxyphenyl)pyrazol-4-yl]-1,4-dihydropyridine-3,5-dicarboxylate?

The IUPAC name of bis(prop-2-enyl) 2,6-dimethyl-4-[1-phenyl-3-(4-propoxyphenyl)pyrazol-4-yl]-1,4-dihydropyridine-3,5-dicarboxylate (CID 3651532) is bis(prop-2-enyl) 2,6-dimethyl-4-[1-phenyl-3-(4-propoxyphenyl)pyrazol-4-yl]-1,4-dihydropyridine-3,5-dicarboxylate.

What is the SMILES notation for bis(prop-2-enyl) 2,6-dimethyl-4-[1-phenyl-3-(4-propoxyphenyl)pyrazol-4-yl]-1,4-dihydropyridine-3,5-dicarboxylate?

The canonical SMILES for bis(prop-2-enyl) 2,6-dimethyl-4-[1-phenyl-3-(4-propoxyphenyl)pyrazol-4-yl]-1,4-dihydropyridine-3,5-dicarboxylate is C=CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC=C)C1c1cn(-c2ccccc2)nc1-c1ccc(OCCC)cc1.

What is the InChIKey of bis(prop-2-enyl) 2,6-dimethyl-4-[1-phenyl-3-(4-propoxyphenyl)pyrazol-4-yl]-1,4-dihydropyridine-3,5-dicarboxylate?

The InChIKey is DLZDOFVAYVOOAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35N3O5/c1-6-18-39-26-16-14-24(15-17-26)31-27(21-36(35-31)25-12-10-9-11-13-25)30-28(32(37)40-19-7-2)22(4)34-23(5)29(30)33(38)41-20-8-3/h7-17,21,30,34H,2-3,6,18-20H2,1,4-5H3.

What are the key properties of bis(prop-2-enyl) 2,6-dimethyl-4-[1-phenyl-3-(4-propoxyphenyl)pyrazol-4-yl]-1,4-dihydropyridine-3,5-dicarboxylate?

bis(prop-2-enyl) 2,6-dimethyl-4-[1-phenyl-3-(4-propoxyphenyl)pyrazol-4-yl]-1,4-dihydropyridine-3,5-dicarboxylate has a molecular weight of 553.66 g/mol, XLogP of 6.02, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for bis(prop-2-enyl) 2,6-dimethyl-4-[1-phenyl-3-(4-propoxyphenyl)pyrazol-4-yl]-1,4-dihydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 3651532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).