(3aS,6aS)-3-[2-[(3S)-5-(2,4-dimethylphenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-5-(4-methylphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione

C31H30N6O4 — CID 98369412

About (3aS,6aS)-3-[2-[(3S)-5-(2,4-dimethylphenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-5-(4-methylphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione

(3aS,6aS)-3-[2-[(3S)-5-(2,4-dimethylphenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-5-(4-methylphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione (PubChem CID 98369412) has the molecular formula C31H30N6O4 and a molecular weight of 550.62 g/mol. Its IUPAC name is (3aS,6aS)-3-[2-[(3S)-5-(2,4-dimethylphenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-5-(4-methylphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione.

Molecular Properties

• Compound Name: (3aS,6aS)-3-[2-[(3S)-5-(2,4-dimethylphenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-5-(4-methylphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
• PubChem CID: 98369412
• Molecular Formula: C31H30N6O4
• Molecular Weight: 550.62 g/mol
• Exact Mass: 550.23
• IUPAC Name: (3aS,6aS)-3-[2-[(3S)-5-(2,4-dimethylphenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-5-(4-methylphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
• SMILES: COc1ccc([C@@H]2CC(c3ccc(C)cc3C)=NN2C(=O)CN2N=N[C@@H]3C(=O)N(c4ccc(C)cc4)C(=O)[C@H]32)cc1
• InChI: InChI=1S/C31H30N6O4/c1-18-5-10-22(11-6-18)36-30(39)28-29(31(36)40)35(34-32-28)17-27(38)37-26(21-8-12-23(41-4)13-9-21)16-25(33-37)24-14-7-19(2)15-20(24)3/h5-15,26,28-29H,16-17H2,1-4H3/t26-,28-,29-/m0/s1
• InChIKey: OMIUWFJBEBSOLS-ZXRKZBAXSA-N
• XLogP: 4.29
• TPSA: 107.24 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	550.62
LogP ≤ 5	4.29
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3aS,6aS)-3-[2-[(3S)-5-(2,4-dimethylphenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-5-(4-methylphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione?

The IUPAC name of (3aS,6aS)-3-[2-[(3S)-5-(2,4-dimethylphenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-5-(4-methylphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione (CID 98369412) is (3aS,6aS)-3-[2-[(3S)-5-(2,4-dimethylphenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-5-(4-methylphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione.

What is the SMILES notation for (3aS,6aS)-3-[2-[(3S)-5-(2,4-dimethylphenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-5-(4-methylphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione?

The canonical SMILES for (3aS,6aS)-3-[2-[(3S)-5-(2,4-dimethylphenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-5-(4-methylphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione is COc1ccc([C@@H]2CC(c3ccc(C)cc3C)=NN2C(=O)CN2N=N[C@@H]3C(=O)N(c4ccc(C)cc4)C(=O)[C@H]32)cc1.

What is the InChIKey of (3aS,6aS)-3-[2-[(3S)-5-(2,4-dimethylphenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-5-(4-methylphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione?

The InChIKey is OMIUWFJBEBSOLS-ZXRKZBAXSA-N. The full InChI is InChI=1S/C31H30N6O4/c1-18-5-10-22(11-6-18)36-30(39)28-29(31(36)40)35(34-32-28)17-27(38)37-26(21-8-12-23(41-4)13-9-21)16-25(33-37)24-14-7-19(2)15-20(24)3/h5-15,26,28-29H,16-17H2,1-4H3/t26-,28-,29-/m0/s1.

What are the key properties of (3aS,6aS)-3-[2-[(3S)-5-(2,4-dimethylphenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-5-(4-methylphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione?

(3aS,6aS)-3-[2-[(3S)-5-(2,4-dimethylphenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-5-(4-methylphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione has a molecular weight of 550.62 g/mol, XLogP of 4.29, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3aS,6aS)-3-[2-[(3S)-5-(2,4-dimethylphenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-5-(4-methylphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione is sourced from PubChem (CID 98369412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).