[2-[3-(4-methoxyphenyl)-5-naphthalen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 2-(2,4-dinitrophenyl)acetate

C30H24N4O8 — CID 23762803

About [2-[3-(4-methoxyphenyl)-5-naphthalen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 2-(2,4-dinitrophenyl)acetate

[2-[3-(4-methoxyphenyl)-5-naphthalen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 2-(2,4-dinitrophenyl)acetate (PubChem CID 23762803) has the molecular formula C30H24N4O8 and a molecular weight of 568.54 g/mol. Its IUPAC name is [2-[3-(4-methoxyphenyl)-5-naphthalen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 2-(2,4-dinitrophenyl)acetate.

Molecular Properties

• Compound Name: [2-[3-(4-methoxyphenyl)-5-naphthalen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 2-(2,4-dinitrophenyl)acetate
• PubChem CID: 23762803
• Molecular Formula: C30H24N4O8
• Molecular Weight: 568.54 g/mol
• Exact Mass: 568.16
• IUPAC Name: [2-[3-(4-methoxyphenyl)-5-naphthalen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 2-(2,4-dinitrophenyl)acetate
• SMILES: COc1ccc(C2CC(c3ccc4ccccc4c3)=NN2C(=O)COC(=O)Cc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1
• InChI: InChI=1S/C30H24N4O8/c1-41-25-12-9-20(10-13-25)27-17-26(22-7-6-19-4-2-3-5-21(19)14-22)31-32(27)29(35)18-42-30(36)15-23-8-11-24(33(37)38)16-28(23)34(39)40/h2-14,16,27H,15,17-18H2,1H3
• InChIKey: DXWVQJIDCLIBEH-UHFFFAOYSA-N
• XLogP: 5.13
• TPSA: 154.48 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	568.54
LogP ≤ 5	5.13
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-[3-(4-methoxyphenyl)-5-naphthalen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 2-(2,4-dinitrophenyl)acetate?

The IUPAC name of [2-[3-(4-methoxyphenyl)-5-naphthalen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 2-(2,4-dinitrophenyl)acetate (CID 23762803) is [2-[3-(4-methoxyphenyl)-5-naphthalen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 2-(2,4-dinitrophenyl)acetate.

What is the SMILES notation for [2-[3-(4-methoxyphenyl)-5-naphthalen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 2-(2,4-dinitrophenyl)acetate?

The canonical SMILES for [2-[3-(4-methoxyphenyl)-5-naphthalen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 2-(2,4-dinitrophenyl)acetate is COc1ccc(C2CC(c3ccc4ccccc4c3)=NN2C(=O)COC(=O)Cc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1.

What is the InChIKey of [2-[3-(4-methoxyphenyl)-5-naphthalen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 2-(2,4-dinitrophenyl)acetate?

The InChIKey is DXWVQJIDCLIBEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H24N4O8/c1-41-25-12-9-20(10-13-25)27-17-26(22-7-6-19-4-2-3-5-21(19)14-22)31-32(27)29(35)18-42-30(36)15-23-8-11-24(33(37)38)16-28(23)34(39)40/h2-14,16,27H,15,17-18H2,1H3.

What are the key properties of [2-[3-(4-methoxyphenyl)-5-naphthalen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 2-(2,4-dinitrophenyl)acetate?

[2-[3-(4-methoxyphenyl)-5-naphthalen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 2-(2,4-dinitrophenyl)acetate has a molecular weight of 568.54 g/mol, XLogP of 5.13, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[3-(4-methoxyphenyl)-5-naphthalen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 2-(2,4-dinitrophenyl)acetate is sourced from PubChem (CID 23762803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).