bis(2-methoxyethyl) 4-[3-[4-[(4-chlorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate

C37H38ClN3O7 — CID 3302653

About bis(2-methoxyethyl) 4-[3-[4-[(4-chlorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate

bis(2-methoxyethyl) 4-[3-[4-[(4-chlorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate (PubChem CID 3302653) has the molecular formula C37H38ClN3O7 and a molecular weight of 672.18 g/mol. Its IUPAC name is bis(2-methoxyethyl) 4-[3-[4-[(4-chlorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate.

Molecular Properties

• Compound Name: bis(2-methoxyethyl) 4-[3-[4-[(4-chlorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
• PubChem CID: 3302653
• Molecular Formula: C37H38ClN3O7
• Molecular Weight: 672.18 g/mol
• Exact Mass: 671.24
• IUPAC Name: bis(2-methoxyethyl) 4-[3-[4-[(4-chlorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
• SMILES: COCCOC(=O)C1=C(C)NC(C)=C(C(=O)OCCOC)C1c1cn(-c2ccccc2)nc1-c1ccc(OCc2ccc(Cl)cc2)cc1
• InChI: InChI=1S/C37H38ClN3O7/c1-24-32(36(42)46-20-18-44-3)34(33(25(2)39-24)37(43)47-21-19-45-4)31-22-41(29-8-6-5-7-9-29)40-35(31)27-12-16-30(17-13-27)48-23-26-10-14-28(38)15-11-26/h5-17,22,34,39H,18-21,23H2,1-4H3
• InChIKey: WKYQTKHYQBLROZ-UHFFFAOYSA-N
• XLogP: 6.39
• TPSA: 110.14 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	672.18
LogP ≤ 5	6.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of bis(2-methoxyethyl) 4-[3-[4-[(4-chlorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate?

The IUPAC name of bis(2-methoxyethyl) 4-[3-[4-[(4-chlorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate (CID 3302653) is bis(2-methoxyethyl) 4-[3-[4-[(4-chlorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate.

What is the SMILES notation for bis(2-methoxyethyl) 4-[3-[4-[(4-chlorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate?

The canonical SMILES for bis(2-methoxyethyl) 4-[3-[4-[(4-chlorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate is COCCOC(=O)C1=C(C)NC(C)=C(C(=O)OCCOC)C1c1cn(-c2ccccc2)nc1-c1ccc(OCc2ccc(Cl)cc2)cc1.

What is the InChIKey of bis(2-methoxyethyl) 4-[3-[4-[(4-chlorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate?

The InChIKey is WKYQTKHYQBLROZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H38ClN3O7/c1-24-32(36(42)46-20-18-44-3)34(33(25(2)39-24)37(43)47-21-19-45-4)31-22-41(29-8-6-5-7-9-29)40-35(31)27-12-16-30(17-13-27)48-23-26-10-14-28(38)15-11-26/h5-17,22,34,39H,18-21,23H2,1-4H3.

What are the key properties of bis(2-methoxyethyl) 4-[3-[4-[(4-chlorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate?

bis(2-methoxyethyl) 4-[3-[4-[(4-chlorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate has a molecular weight of 672.18 g/mol, XLogP of 6.39, 14 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for bis(2-methoxyethyl) 4-[3-[4-[(4-chlorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 3302653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).