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

C24H18BrClN2O3 — CID 66488987

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

4-[2-[5-(3-bromophenyl)-3-(4-chlorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethoxy]benzaldehyde (PubChem CID 66488987) has the molecular formula C24H18BrClN2O3 and a molecular weight of 497.78 g/mol. Its IUPAC name is 4-[2-[5-(3-bromophenyl)-3-(4-chlorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethoxy]benzaldehyde.

Molecular Properties

• Compound Name: 4-[2-[5-(3-bromophenyl)-3-(4-chlorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethoxy]benzaldehyde
• PubChem CID: 66488987
• Molecular Formula: C24H18BrClN2O3
• Molecular Weight: 497.78 g/mol
• Exact Mass: 496.02
• IUPAC Name: 4-[2-[5-(3-bromophenyl)-3-(4-chlorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethoxy]benzaldehyde
• SMILES: O=Cc1ccc(OCC(=O)N2N=C(c3cccc(Br)c3)CC2c2ccc(Cl)cc2)cc1
• InChI: InChI=1S/C24H18BrClN2O3/c25-19-3-1-2-18(12-19)22-13-23(17-6-8-20(26)9-7-17)28(27-22)24(30)15-31-21-10-4-16(14-29)5-11-21/h1-12,14,23H,13,15H2
• InChIKey: FTQNKIAMQOUSBG-UHFFFAOYSA-N
• XLogP: 5.67
• TPSA: 58.97 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	497.78
LogP ≤ 5	5.67
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 4-[2-[5-(3-bromophenyl)-3-(4-chlorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethoxy]benzaldehyde (CID 66488987) is 4-[2-[5-(3-bromophenyl)-3-(4-chlorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethoxy]benzaldehyde.

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

The canonical SMILES for 4-[2-[5-(3-bromophenyl)-3-(4-chlorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethoxy]benzaldehyde is O=Cc1ccc(OCC(=O)N2N=C(c3cccc(Br)c3)CC2c2ccc(Cl)cc2)cc1.

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

The InChIKey is FTQNKIAMQOUSBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18BrClN2O3/c25-19-3-1-2-18(12-19)22-13-23(17-6-8-20(26)9-7-17)28(27-22)24(30)15-31-21-10-4-16(14-29)5-11-21/h1-12,14,23H,13,15H2.

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

4-[2-[5-(3-bromophenyl)-3-(4-chlorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethoxy]benzaldehyde has a molecular weight of 497.78 g/mol, XLogP of 5.67, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[5-(3-bromophenyl)-3-(4-chlorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethoxy]benzaldehyde is sourced from PubChem (CID 66488987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).