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

C22H16BrClN2O3S — CID 66488815

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

5-bromo-2-[2-[5-(2-chlorophenyl)-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethoxy]benzaldehyde (PubChem CID 66488815) has the molecular formula C22H16BrClN2O3S and a molecular weight of 503.81 g/mol. Its IUPAC name is 5-bromo-2-[2-[5-(2-chlorophenyl)-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethoxy]benzaldehyde.

Molecular Properties

• Compound Name: 5-bromo-2-[2-[5-(2-chlorophenyl)-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethoxy]benzaldehyde
• PubChem CID: 66488815
• Molecular Formula: C22H16BrClN2O3S
• Molecular Weight: 503.81 g/mol
• Exact Mass: 501.98
• IUPAC Name: 5-bromo-2-[2-[5-(2-chlorophenyl)-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethoxy]benzaldehyde
• SMILES: O=Cc1cc(Br)ccc1OCC(=O)N1N=C(c2ccccc2Cl)CC1c1cccs1
• InChI: InChI=1S/C22H16BrClN2O3S/c23-15-7-8-20(14(10-15)12-27)29-13-22(28)26-19(21-6-3-9-30-21)11-18(25-26)16-4-1-2-5-17(16)24/h1-10,12,19H,11,13H2
• InChIKey: AOBIRLVOKWIMAV-UHFFFAOYSA-N
• XLogP: 5.73
• TPSA: 58.97 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	503.81
LogP ≤ 5	5.73
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-[5-(2-chlorophenyl)-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethoxy]benzaldehyde?

The IUPAC name of 5-bromo-2-[2-[5-(2-chlorophenyl)-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethoxy]benzaldehyde (CID 66488815) is 5-bromo-2-[2-[5-(2-chlorophenyl)-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethoxy]benzaldehyde.

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

The canonical SMILES for 5-bromo-2-[2-[5-(2-chlorophenyl)-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethoxy]benzaldehyde is O=Cc1cc(Br)ccc1OCC(=O)N1N=C(c2ccccc2Cl)CC1c1cccs1.

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

The InChIKey is AOBIRLVOKWIMAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16BrClN2O3S/c23-15-7-8-20(14(10-15)12-27)29-13-22(28)26-19(21-6-3-9-30-21)11-18(25-26)16-4-1-2-5-17(16)24/h1-10,12,19H,11,13H2.

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

5-bromo-2-[2-[5-(2-chlorophenyl)-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethoxy]benzaldehyde has a molecular weight of 503.81 g/mol, XLogP of 5.73, 6 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-(2-chlorophenyl)-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethoxy]benzaldehyde is sourced from PubChem (CID 66488815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).