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

C30H32BrN3O6 — CID 2874284

IUPACbis(2-methoxyethyl) 4-[3-(4-bromophenyl)-1-phenylpyrazol-4-yl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCOCCOC(=O)C1=C(C)NC(C)=C(C(=O)OCCOC)C1c1cn(-c2ccccc2)nc1-c1ccc(Br)cc1
InChIInChI=1S/C30H32BrN3O6/c1-19-25(29(35)39-16-14-37-3)27(26(20(2)32-19)30(36)40-17-15-38-4)24-18-34(23-8-6-5-7-9-23)33-28(24)21-10-12-22(31)13-11-21/h5-13,18,27,32H,14-17H2,1-4H3
InChIKeyLNGNURYUBFVWPU-UHFFFAOYSA-N
MW610.51 g/mol
LogP4.92
Rot. Bonds11

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

bis(2-methoxyethyl) 4-[3-(4-bromophenyl)-1-phenylpyrazol-4-yl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate (PubChem CID 2874284) has the molecular formula C30H32BrN3O6 and a molecular weight of 610.51 g/mol. Its IUPAC name is bis(2-methoxyethyl) 4-[3-(4-bromophenyl)-1-phenylpyrazol-4-yl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate.

Molecular Properties

Compound Namebis(2-methoxyethyl) 4-[3-(4-bromophenyl)-1-phenylpyrazol-4-yl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
PubChem CID2874284
Molecular FormulaC30H32BrN3O6
Molecular Weight610.51 g/mol
Exact Mass609.15
IUPAC Namebis(2-methoxyethyl) 4-[3-(4-bromophenyl)-1-phenylpyrazol-4-yl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCOCCOC(=O)C1=C(C)NC(C)=C(C(=O)OCCOC)C1c1cn(-c2ccccc2)nc1-c1ccc(Br)cc1
InChIInChI=1S/C30H32BrN3O6/c1-19-25(29(35)39-16-14-37-3)27(26(20(2)32-19)30(36)40-17-15-38-4)24-18-34(23-8-6-5-7-9-23)33-28(24)21-10-12-22(31)13-11-21/h5-13,18,27,32H,14-17H2,1-4H3
InChIKeyLNGNURYUBFVWPU-UHFFFAOYSA-N
XLogP4.92
TPSA100.91 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500610.51
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of bis(2-methoxyethyl) 4-[3-(4-bromophenyl)-1-phenylpyrazol-4-yl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate?
The IUPAC name of bis(2-methoxyethyl) 4-[3-(4-bromophenyl)-1-phenylpyrazol-4-yl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate (CID 2874284) is bis(2-methoxyethyl) 4-[3-(4-bromophenyl)-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-bromophenyl)-1-phenylpyrazol-4-yl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate?
The canonical SMILES for bis(2-methoxyethyl) 4-[3-(4-bromophenyl)-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(Br)cc1.
What is the InChIKey of bis(2-methoxyethyl) 4-[3-(4-bromophenyl)-1-phenylpyrazol-4-yl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate?
The InChIKey is LNGNURYUBFVWPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32BrN3O6/c1-19-25(29(35)39-16-14-37-3)27(26(20(2)32-19)30(36)40-17-15-38-4)24-18-34(23-8-6-5-7-9-23)33-28(24)21-10-12-22(31)13-11-21/h5-13,18,27,32H,14-17H2,1-4H3.
What are the key properties of bis(2-methoxyethyl) 4-[3-(4-bromophenyl)-1-phenylpyrazol-4-yl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate?
bis(2-methoxyethyl) 4-[3-(4-bromophenyl)-1-phenylpyrazol-4-yl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate has a molecular weight of 610.51 g/mol, XLogP of 4.92, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-methoxyethyl) 4-[3-(4-bromophenyl)-1-phenylpyrazol-4-yl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 2874284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).