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

C27H25ClN2O5 — CID 66488199

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

4-[2-[5-(2-chlorophenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethoxy]-3-ethoxybenzaldehyde (PubChem CID 66488199) has the molecular formula C27H25ClN2O5 and a molecular weight of 492.96 g/mol. Its IUPAC name is 4-[2-[5-(2-chlorophenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethoxy]-3-ethoxybenzaldehyde.

Molecular Properties

• Compound Name: 4-[2-[5-(2-chlorophenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethoxy]-3-ethoxybenzaldehyde
• PubChem CID: 66488199
• Molecular Formula: C27H25ClN2O5
• Molecular Weight: 492.96 g/mol
• Exact Mass: 492.15
• IUPAC Name: 4-[2-[5-(2-chlorophenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethoxy]-3-ethoxybenzaldehyde
• SMILES: CCOc1cc(C=O)ccc1OCC(=O)N1N=C(c2ccccc2Cl)CC1c1ccc(OC)cc1
• InChI: InChI=1S/C27H25ClN2O5/c1-3-34-26-14-18(16-31)8-13-25(26)35-17-27(32)30-24(19-9-11-20(33-2)12-10-19)15-23(29-30)21-6-4-5-7-22(21)28/h4-14,16,24H,3,15,17H2,1-2H3
• InChIKey: LEZJVKFKTLXGNM-UHFFFAOYSA-N
• XLogP: 5.32
• TPSA: 77.43 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	492.96
LogP ≤ 5	5.32
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 4-[2-[5-(2-chlorophenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethoxy]-3-ethoxybenzaldehyde (CID 66488199) is 4-[2-[5-(2-chlorophenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethoxy]-3-ethoxybenzaldehyde.

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

The canonical SMILES for 4-[2-[5-(2-chlorophenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethoxy]-3-ethoxybenzaldehyde is CCOc1cc(C=O)ccc1OCC(=O)N1N=C(c2ccccc2Cl)CC1c1ccc(OC)cc1.

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

The InChIKey is LEZJVKFKTLXGNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25ClN2O5/c1-3-34-26-14-18(16-31)8-13-25(26)35-17-27(32)30-24(19-9-11-20(33-2)12-10-19)15-23(29-30)21-6-4-5-7-22(21)28/h4-14,16,24H,3,15,17H2,1-2H3.

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

4-[2-[5-(2-chlorophenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethoxy]-3-ethoxybenzaldehyde has a molecular weight of 492.96 g/mol, XLogP of 5.32, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[5-(2-chlorophenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethoxy]-3-ethoxybenzaldehyde is sourced from PubChem (CID 66488199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).