ethyl 4-[(3aR,6aS)-5-(2-methylphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-3-carbonyl]-5-methyl-1-(4-methylphenyl)pyrazole-3-carboxylate

C27H24N4O6 — CID 7056091

About ethyl 4-[(3aR,6aS)-5-(2-methylphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-3-carbonyl]-5-methyl-1-(4-methylphenyl)pyrazole-3-carboxylate

ethyl 4-[(3aR,6aS)-5-(2-methylphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-3-carbonyl]-5-methyl-1-(4-methylphenyl)pyrazole-3-carboxylate (PubChem CID 7056091) has the molecular formula C27H24N4O6 and a molecular weight of 500.51 g/mol. Its IUPAC name is ethyl 4-[(3aR,6aS)-5-(2-methylphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-3-carbonyl]-5-methyl-1-(4-methylphenyl)pyrazole-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 4-[(3aR,6aS)-5-(2-methylphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-3-carbonyl]-5-methyl-1-(4-methylphenyl)pyrazole-3-carboxylate
• PubChem CID: 7056091
• Molecular Formula: C27H24N4O6
• Molecular Weight: 500.51 g/mol
• Exact Mass: 500.17
• IUPAC Name: ethyl 4-[(3aR,6aS)-5-(2-methylphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-3-carbonyl]-5-methyl-1-(4-methylphenyl)pyrazole-3-carboxylate
• SMILES: CCOC(=O)c1nn(-c2ccc(C)cc2)c(C)c1C(=O)C1=NO[C@@H]2C(=O)N(c3ccccc3C)C(=O)[C@H]12
• InChI: InChI=1S/C27H24N4O6/c1-5-36-27(35)22-19(16(4)31(28-22)17-12-10-14(2)11-13-17)23(32)21-20-24(37-29-21)26(34)30(25(20)33)18-9-7-6-8-15(18)3/h6-13,20,24H,5H2,1-4H3/t20-,24+/m1/s1
• InChIKey: FYINLDCUZWYFKP-YKSBVNFPSA-N
• XLogP: 3.10
• TPSA: 120.16 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.51
LogP ≤ 5	3.10
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 ethyl 4-[(3aR,6aS)-5-(2-methylphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-3-carbonyl]-5-methyl-1-(4-methylphenyl)pyrazole-3-carboxylate?

The IUPAC name of ethyl 4-[(3aR,6aS)-5-(2-methylphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-3-carbonyl]-5-methyl-1-(4-methylphenyl)pyrazole-3-carboxylate (CID 7056091) is ethyl 4-[(3aR,6aS)-5-(2-methylphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-3-carbonyl]-5-methyl-1-(4-methylphenyl)pyrazole-3-carboxylate.

What is the SMILES notation for ethyl 4-[(3aR,6aS)-5-(2-methylphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-3-carbonyl]-5-methyl-1-(4-methylphenyl)pyrazole-3-carboxylate?

The canonical SMILES for ethyl 4-[(3aR,6aS)-5-(2-methylphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-3-carbonyl]-5-methyl-1-(4-methylphenyl)pyrazole-3-carboxylate is CCOC(=O)c1nn(-c2ccc(C)cc2)c(C)c1C(=O)C1=NO[C@@H]2C(=O)N(c3ccccc3C)C(=O)[C@H]12.

What is the InChIKey of ethyl 4-[(3aR,6aS)-5-(2-methylphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-3-carbonyl]-5-methyl-1-(4-methylphenyl)pyrazole-3-carboxylate?

The InChIKey is FYINLDCUZWYFKP-YKSBVNFPSA-N. The full InChI is InChI=1S/C27H24N4O6/c1-5-36-27(35)22-19(16(4)31(28-22)17-12-10-14(2)11-13-17)23(32)21-20-24(37-29-21)26(34)30(25(20)33)18-9-7-6-8-15(18)3/h6-13,20,24H,5H2,1-4H3/t20-,24+/m1/s1.

What are the key properties of ethyl 4-[(3aR,6aS)-5-(2-methylphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-3-carbonyl]-5-methyl-1-(4-methylphenyl)pyrazole-3-carboxylate?

ethyl 4-[(3aR,6aS)-5-(2-methylphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-3-carbonyl]-5-methyl-1-(4-methylphenyl)pyrazole-3-carboxylate has a molecular weight of 500.51 g/mol, XLogP of 3.10, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[(3aR,6aS)-5-(2-methylphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-3-carbonyl]-5-methyl-1-(4-methylphenyl)pyrazole-3-carboxylate is sourced from PubChem (CID 7056091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).