2-[1-[4-[2-acetyl-3-(4-methoxyphenyl)-3,4-dihydropyrazol-5-yl]phenyl]-3-methyl-5-oxo-1,2,4-triazol-4-yl]isoindole-1,3-dione

C29H24N6O5 — CID 71724297

About 2-[1-[4-[2-acetyl-3-(4-methoxyphenyl)-3,4-dihydropyrazol-5-yl]phenyl]-3-methyl-5-oxo-1,2,4-triazol-4-yl]isoindole-1,3-dione

2-[1-[4-[2-acetyl-3-(4-methoxyphenyl)-3,4-dihydropyrazol-5-yl]phenyl]-3-methyl-5-oxo-1,2,4-triazol-4-yl]isoindole-1,3-dione (PubChem CID 71724297) has the molecular formula C29H24N6O5 and a molecular weight of 536.55 g/mol. Its IUPAC name is 2-[1-[4-[2-acetyl-3-(4-methoxyphenyl)-3,4-dihydropyrazol-5-yl]phenyl]-3-methyl-5-oxo-1,2,4-triazol-4-yl]isoindole-1,3-dione.

Molecular Properties

• Compound Name: 2-[1-[4-[2-acetyl-3-(4-methoxyphenyl)-3,4-dihydropyrazol-5-yl]phenyl]-3-methyl-5-oxo-1,2,4-triazol-4-yl]isoindole-1,3-dione
• PubChem CID: 71724297
• Molecular Formula: C29H24N6O5
• Molecular Weight: 536.55 g/mol
• Exact Mass: 536.18
• IUPAC Name: 2-[1-[4-[2-acetyl-3-(4-methoxyphenyl)-3,4-dihydropyrazol-5-yl]phenyl]-3-methyl-5-oxo-1,2,4-triazol-4-yl]isoindole-1,3-dione
• SMILES: COc1ccc(C2CC(c3ccc(-n4nc(C)n(N5C(=O)c6ccccc6C5=O)c4=O)cc3)=NN2C(C)=O)cc1
• InChI: InChI=1S/C29H24N6O5/c1-17-30-33(29(39)34(17)35-27(37)23-6-4-5-7-24(23)28(35)38)21-12-8-19(9-13-21)25-16-26(32(31-25)18(2)36)20-10-14-22(40-3)15-11-20/h4-15,26H,16H2,1-3H3
• InChIKey: VYRLLMBZCFRYFS-UHFFFAOYSA-N
• XLogP: 2.98
• TPSA: 119.10 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.55
LogP ≤ 5	2.98
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[1-[4-[2-acetyl-3-(4-methoxyphenyl)-3,4-dihydropyrazol-5-yl]phenyl]-3-methyl-5-oxo-1,2,4-triazol-4-yl]isoindole-1,3-dione?

The IUPAC name of 2-[1-[4-[2-acetyl-3-(4-methoxyphenyl)-3,4-dihydropyrazol-5-yl]phenyl]-3-methyl-5-oxo-1,2,4-triazol-4-yl]isoindole-1,3-dione (CID 71724297) is 2-[1-[4-[2-acetyl-3-(4-methoxyphenyl)-3,4-dihydropyrazol-5-yl]phenyl]-3-methyl-5-oxo-1,2,4-triazol-4-yl]isoindole-1,3-dione.

What is the SMILES notation for 2-[1-[4-[2-acetyl-3-(4-methoxyphenyl)-3,4-dihydropyrazol-5-yl]phenyl]-3-methyl-5-oxo-1,2,4-triazol-4-yl]isoindole-1,3-dione?

The canonical SMILES for 2-[1-[4-[2-acetyl-3-(4-methoxyphenyl)-3,4-dihydropyrazol-5-yl]phenyl]-3-methyl-5-oxo-1,2,4-triazol-4-yl]isoindole-1,3-dione is COc1ccc(C2CC(c3ccc(-n4nc(C)n(N5C(=O)c6ccccc6C5=O)c4=O)cc3)=NN2C(C)=O)cc1.

What is the InChIKey of 2-[1-[4-[2-acetyl-3-(4-methoxyphenyl)-3,4-dihydropyrazol-5-yl]phenyl]-3-methyl-5-oxo-1,2,4-triazol-4-yl]isoindole-1,3-dione?

The InChIKey is VYRLLMBZCFRYFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24N6O5/c1-17-30-33(29(39)34(17)35-27(37)23-6-4-5-7-24(23)28(35)38)21-12-8-19(9-13-21)25-16-26(32(31-25)18(2)36)20-10-14-22(40-3)15-11-20/h4-15,26H,16H2,1-3H3.

What are the key properties of 2-[1-[4-[2-acetyl-3-(4-methoxyphenyl)-3,4-dihydropyrazol-5-yl]phenyl]-3-methyl-5-oxo-1,2,4-triazol-4-yl]isoindole-1,3-dione?

2-[1-[4-[2-acetyl-3-(4-methoxyphenyl)-3,4-dihydropyrazol-5-yl]phenyl]-3-methyl-5-oxo-1,2,4-triazol-4-yl]isoindole-1,3-dione has a molecular weight of 536.55 g/mol, XLogP of 2.98, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[4-[2-acetyl-3-(4-methoxyphenyl)-3,4-dihydropyrazol-5-yl]phenyl]-3-methyl-5-oxo-1,2,4-triazol-4-yl]isoindole-1,3-dione is sourced from PubChem (CID 71724297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).