5-bromo-2-[2-[5-(3-bromophenyl)-3-[4-(dimethylamino)phenyl]-3,4-dihydropyrazol-2-yl]-2-oxoethoxy]benzaldehyde

C26H23Br2N3O3 — CID 66488476

About 5-bromo-2-[2-[5-(3-bromophenyl)-3-[4-(dimethylamino)phenyl]-3,4-dihydropyrazol-2-yl]-2-oxoethoxy]benzaldehyde

5-bromo-2-[2-[5-(3-bromophenyl)-3-[4-(dimethylamino)phenyl]-3,4-dihydropyrazol-2-yl]-2-oxoethoxy]benzaldehyde (PubChem CID 66488476) has the molecular formula C26H23Br2N3O3 and a molecular weight of 585.30 g/mol. Its IUPAC name is 5-bromo-2-[2-[5-(3-bromophenyl)-3-[4-(dimethylamino)phenyl]-3,4-dihydropyrazol-2-yl]-2-oxoethoxy]benzaldehyde.

Molecular Properties

• Compound Name: 5-bromo-2-[2-[5-(3-bromophenyl)-3-[4-(dimethylamino)phenyl]-3,4-dihydropyrazol-2-yl]-2-oxoethoxy]benzaldehyde
• PubChem CID: 66488476
• Molecular Formula: C26H23Br2N3O3
• Molecular Weight: 585.30 g/mol
• Exact Mass: 583.01
• IUPAC Name: 5-bromo-2-[2-[5-(3-bromophenyl)-3-[4-(dimethylamino)phenyl]-3,4-dihydropyrazol-2-yl]-2-oxoethoxy]benzaldehyde
• SMILES: CN(C)c1ccc(C2CC(c3cccc(Br)c3)=NN2C(=O)COc2ccc(Br)cc2C=O)cc1
• InChI: InChI=1S/C26H23Br2N3O3/c1-30(2)22-9-6-17(7-10-22)24-14-23(18-4-3-5-20(27)12-18)29-31(24)26(33)16-34-25-11-8-21(28)13-19(25)15-32/h3-13,15,24H,14,16H2,1-2H3
• InChIKey: GYUIVWWGPDWGDO-UHFFFAOYSA-N
• XLogP: 5.85
• TPSA: 62.21 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	585.30
LogP ≤ 5	5.85
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 5-bromo-2-[2-[5-(3-bromophenyl)-3-[4-(dimethylamino)phenyl]-3,4-dihydropyrazol-2-yl]-2-oxoethoxy]benzaldehyde (CID 66488476) is 5-bromo-2-[2-[5-(3-bromophenyl)-3-[4-(dimethylamino)phenyl]-3,4-dihydropyrazol-2-yl]-2-oxoethoxy]benzaldehyde.

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

The canonical SMILES for 5-bromo-2-[2-[5-(3-bromophenyl)-3-[4-(dimethylamino)phenyl]-3,4-dihydropyrazol-2-yl]-2-oxoethoxy]benzaldehyde is CN(C)c1ccc(C2CC(c3cccc(Br)c3)=NN2C(=O)COc2ccc(Br)cc2C=O)cc1.

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

The InChIKey is GYUIVWWGPDWGDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23Br2N3O3/c1-30(2)22-9-6-17(7-10-22)24-14-23(18-4-3-5-20(27)12-18)29-31(24)26(33)16-34-25-11-8-21(28)13-19(25)15-32/h3-13,15,24H,14,16H2,1-2H3.

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

5-bromo-2-[2-[5-(3-bromophenyl)-3-[4-(dimethylamino)phenyl]-3,4-dihydropyrazol-2-yl]-2-oxoethoxy]benzaldehyde has a molecular weight of 585.30 g/mol, XLogP of 5.85, 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-[5-(3-bromophenyl)-3-[4-(dimethylamino)phenyl]-3,4-dihydropyrazol-2-yl]-2-oxoethoxy]benzaldehyde is sourced from PubChem (CID 66488476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).