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

C30H28N6O4 — CID 98273004

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

(3aR,6aS)-3-[2-[(3R)-3-(4-methoxyphenyl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-5-(4-methylphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione (PubChem CID 98273004) has the molecular formula C30H28N6O4 and a molecular weight of 536.59 g/mol. Its IUPAC name is (3aR,6aS)-3-[2-[(3R)-3-(4-methoxyphenyl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-5-(4-methylphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione.

Molecular Properties

• Compound Name: (3aR,6aS)-3-[2-[(3R)-3-(4-methoxyphenyl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-5-(4-methylphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
• PubChem CID: 98273004
• Molecular Formula: C30H28N6O4
• Molecular Weight: 536.59 g/mol
• Exact Mass: 536.22
• IUPAC Name: (3aR,6aS)-3-[2-[(3R)-3-(4-methoxyphenyl)-5-(4-methylphenyl)-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)cc3)=NN2C(=O)CN2N=N[C@@H]3C(=O)N(c4ccc(C)cc4)C(=O)[C@@H]32)cc1
• InChI: InChI=1S/C30H28N6O4/c1-18-4-8-20(9-5-18)24-16-25(21-10-14-23(40-3)15-11-21)36(32-24)26(37)17-34-28-27(31-33-34)29(38)35(30(28)39)22-12-6-19(2)7-13-22/h4-15,25,27-28H,16-17H2,1-3H3/t25-,27+,28-/m1/s1
• InChIKey: PCYNKWCZNZLSDF-FPNNDXFKSA-N
• XLogP: 3.98
• TPSA: 107.24 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.59
LogP ≤ 5	3.98
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 (3aR,6aS)-3-[2-[(3R)-3-(4-methoxyphenyl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-5-(4-methylphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione?

The IUPAC name of (3aR,6aS)-3-[2-[(3R)-3-(4-methoxyphenyl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-5-(4-methylphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione (CID 98273004) is (3aR,6aS)-3-[2-[(3R)-3-(4-methoxyphenyl)-5-(4-methylphenyl)-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 (3aR,6aS)-3-[2-[(3R)-3-(4-methoxyphenyl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-5-(4-methylphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione?

The canonical SMILES for (3aR,6aS)-3-[2-[(3R)-3-(4-methoxyphenyl)-5-(4-methylphenyl)-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)cc3)=NN2C(=O)CN2N=N[C@@H]3C(=O)N(c4ccc(C)cc4)C(=O)[C@@H]32)cc1.

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

The InChIKey is PCYNKWCZNZLSDF-FPNNDXFKSA-N. The full InChI is InChI=1S/C30H28N6O4/c1-18-4-8-20(9-5-18)24-16-25(21-10-14-23(40-3)15-11-21)36(32-24)26(37)17-34-28-27(31-33-34)29(38)35(30(28)39)22-12-6-19(2)7-13-22/h4-15,25,27-28H,16-17H2,1-3H3/t25-,27+,28-/m1/s1.

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

(3aR,6aS)-3-[2-[(3R)-3-(4-methoxyphenyl)-5-(4-methylphenyl)-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 536.59 g/mol, XLogP of 3.98, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3aR,6aS)-3-[2-[(3R)-3-(4-methoxyphenyl)-5-(4-methylphenyl)-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 98273004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).