5-bromo-2-[2-[3-[4-(dimethylamino)phenyl]-5-naphthalen-1-yl-3,4-dihydropyrazol-2-yl]-2-oxoethoxy]benzaldehyde

C30H26BrN3O3 — CID 66488570

About 5-bromo-2-[2-[3-[4-(dimethylamino)phenyl]-5-naphthalen-1-yl-3,4-dihydropyrazol-2-yl]-2-oxoethoxy]benzaldehyde

5-bromo-2-[2-[3-[4-(dimethylamino)phenyl]-5-naphthalen-1-yl-3,4-dihydropyrazol-2-yl]-2-oxoethoxy]benzaldehyde (PubChem CID 66488570) has the molecular formula C30H26BrN3O3 and a molecular weight of 556.46 g/mol. Its IUPAC name is 5-bromo-2-[2-[3-[4-(dimethylamino)phenyl]-5-naphthalen-1-yl-3,4-dihydropyrazol-2-yl]-2-oxoethoxy]benzaldehyde.

Molecular Properties

• Compound Name: 5-bromo-2-[2-[3-[4-(dimethylamino)phenyl]-5-naphthalen-1-yl-3,4-dihydropyrazol-2-yl]-2-oxoethoxy]benzaldehyde
• PubChem CID: 66488570
• Molecular Formula: C30H26BrN3O3
• Molecular Weight: 556.46 g/mol
• Exact Mass: 555.12
• IUPAC Name: 5-bromo-2-[2-[3-[4-(dimethylamino)phenyl]-5-naphthalen-1-yl-3,4-dihydropyrazol-2-yl]-2-oxoethoxy]benzaldehyde
• SMILES: CN(C)c1ccc(C2CC(c3cccc4ccccc34)=NN2C(=O)COc2ccc(Br)cc2C=O)cc1
• InChI: InChI=1S/C30H26BrN3O3/c1-33(2)24-13-10-21(11-14-24)28-17-27(26-9-5-7-20-6-3-4-8-25(20)26)32-34(28)30(36)19-37-29-15-12-23(31)16-22(29)18-35/h3-16,18,28H,17,19H2,1-2H3
• InChIKey: UMLPYHBAAHJGCX-UHFFFAOYSA-N
• XLogP: 6.24
• TPSA: 62.21 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	556.46
LogP ≤ 5	6.24
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-[3-[4-(dimethylamino)phenyl]-5-naphthalen-1-yl-3,4-dihydropyrazol-2-yl]-2-oxoethoxy]benzaldehyde?

The IUPAC name of 5-bromo-2-[2-[3-[4-(dimethylamino)phenyl]-5-naphthalen-1-yl-3,4-dihydropyrazol-2-yl]-2-oxoethoxy]benzaldehyde (CID 66488570) is 5-bromo-2-[2-[3-[4-(dimethylamino)phenyl]-5-naphthalen-1-yl-3,4-dihydropyrazol-2-yl]-2-oxoethoxy]benzaldehyde.

What is the SMILES notation for 5-bromo-2-[2-[3-[4-(dimethylamino)phenyl]-5-naphthalen-1-yl-3,4-dihydropyrazol-2-yl]-2-oxoethoxy]benzaldehyde?

The canonical SMILES for 5-bromo-2-[2-[3-[4-(dimethylamino)phenyl]-5-naphthalen-1-yl-3,4-dihydropyrazol-2-yl]-2-oxoethoxy]benzaldehyde is CN(C)c1ccc(C2CC(c3cccc4ccccc34)=NN2C(=O)COc2ccc(Br)cc2C=O)cc1.

What is the InChIKey of 5-bromo-2-[2-[3-[4-(dimethylamino)phenyl]-5-naphthalen-1-yl-3,4-dihydropyrazol-2-yl]-2-oxoethoxy]benzaldehyde?

The InChIKey is UMLPYHBAAHJGCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26BrN3O3/c1-33(2)24-13-10-21(11-14-24)28-17-27(26-9-5-7-20-6-3-4-8-25(20)26)32-34(28)30(36)19-37-29-15-12-23(31)16-22(29)18-35/h3-16,18,28H,17,19H2,1-2H3.

What are the key properties of 5-bromo-2-[2-[3-[4-(dimethylamino)phenyl]-5-naphthalen-1-yl-3,4-dihydropyrazol-2-yl]-2-oxoethoxy]benzaldehyde?

5-bromo-2-[2-[3-[4-(dimethylamino)phenyl]-5-naphthalen-1-yl-3,4-dihydropyrazol-2-yl]-2-oxoethoxy]benzaldehyde has a molecular weight of 556.46 g/mol, XLogP of 6.24, 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-(dimethylamino)phenyl]-5-naphthalen-1-yl-3,4-dihydropyrazol-2-yl]-2-oxoethoxy]benzaldehyde is sourced from PubChem (CID 66488570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).