5-bromo-2-[2-[3-(4-chlorophenyl)-5-(3-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethoxy]benzaldehyde

C25H20BrClN2O4 — CID 66488070

About 5-bromo-2-[2-[3-(4-chlorophenyl)-5-(3-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethoxy]benzaldehyde

5-bromo-2-[2-[3-(4-chlorophenyl)-5-(3-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethoxy]benzaldehyde (PubChem CID 66488070) has the molecular formula C25H20BrClN2O4 and a molecular weight of 527.80 g/mol. Its IUPAC name is 5-bromo-2-[2-[3-(4-chlorophenyl)-5-(3-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethoxy]benzaldehyde.

Molecular Properties

• Compound Name: 5-bromo-2-[2-[3-(4-chlorophenyl)-5-(3-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethoxy]benzaldehyde
• PubChem CID: 66488070
• Molecular Formula: C25H20BrClN2O4
• Molecular Weight: 527.80 g/mol
• Exact Mass: 526.03
• IUPAC Name: 5-bromo-2-[2-[3-(4-chlorophenyl)-5-(3-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethoxy]benzaldehyde
• SMILES: COc1cccc(C2=NN(C(=O)COc3ccc(Br)cc3C=O)C(c3ccc(Cl)cc3)C2)c1
• InChI: InChI=1S/C25H20BrClN2O4/c1-32-21-4-2-3-17(12-21)22-13-23(16-5-8-20(27)9-6-16)29(28-22)25(31)15-33-24-10-7-19(26)11-18(24)14-30/h2-12,14,23H,13,15H2,1H3
• InChIKey: IJUXUTDPBOQSKG-UHFFFAOYSA-N
• XLogP: 5.68
• TPSA: 68.20 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	527.80
LogP ≤ 5	5.68
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-[2-[3-(4-chlorophenyl)-5-(3-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethoxy]benzaldehyde?

The IUPAC name of 5-bromo-2-[2-[3-(4-chlorophenyl)-5-(3-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethoxy]benzaldehyde (CID 66488070) is 5-bromo-2-[2-[3-(4-chlorophenyl)-5-(3-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethoxy]benzaldehyde.

What is the SMILES notation for 5-bromo-2-[2-[3-(4-chlorophenyl)-5-(3-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethoxy]benzaldehyde?

The canonical SMILES for 5-bromo-2-[2-[3-(4-chlorophenyl)-5-(3-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethoxy]benzaldehyde is COc1cccc(C2=NN(C(=O)COc3ccc(Br)cc3C=O)C(c3ccc(Cl)cc3)C2)c1.

What is the InChIKey of 5-bromo-2-[2-[3-(4-chlorophenyl)-5-(3-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethoxy]benzaldehyde?

The InChIKey is IJUXUTDPBOQSKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20BrClN2O4/c1-32-21-4-2-3-17(12-21)22-13-23(16-5-8-20(27)9-6-16)29(28-22)25(31)15-33-24-10-7-19(26)11-18(24)14-30/h2-12,14,23H,13,15H2,1H3.

What are the key properties of 5-bromo-2-[2-[3-(4-chlorophenyl)-5-(3-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethoxy]benzaldehyde?

5-bromo-2-[2-[3-(4-chlorophenyl)-5-(3-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethoxy]benzaldehyde has a molecular weight of 527.80 g/mol, XLogP of 5.68, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-bromo-2-[2-[3-(4-chlorophenyl)-5-(3-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethoxy]benzaldehyde is sourced from PubChem (CID 66488070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).