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

C26H21FN4O6 — CID 7056251

About ethyl 4-[(3aR,6aR)-5-(4-fluorophenyl)-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,6aR)-5-(4-fluorophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-3-carbonyl]-5-methyl-1-(4-methylphenyl)pyrazole-3-carboxylate (PubChem CID 7056251) has the molecular formula C26H21FN4O6 and a molecular weight of 504.47 g/mol. Its IUPAC name is ethyl 4-[(3aR,6aR)-5-(4-fluorophenyl)-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,6aR)-5-(4-fluorophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-3-carbonyl]-5-methyl-1-(4-methylphenyl)pyrazole-3-carboxylate
• PubChem CID: 7056251
• Molecular Formula: C26H21FN4O6
• Molecular Weight: 504.47 g/mol
• Exact Mass: 504.14
• IUPAC Name: ethyl 4-[(3aR,6aR)-5-(4-fluorophenyl)-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(c3ccc(F)cc3)C(=O)[C@H]12
• InChI: InChI=1S/C26H21FN4O6/c1-4-36-26(35)21-18(14(3)31(28-21)17-9-5-13(2)6-10-17)22(32)20-19-23(37-29-20)25(34)30(24(19)33)16-11-7-15(27)8-12-16/h5-12,19,23H,4H2,1-3H3/t19-,23-/m1/s1
• InChIKey: HOJHGRUIQMKDNI-AUSIDOKSSA-N
• XLogP: 2.93
• 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	504.47
LogP ≤ 5	2.93
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,6aR)-5-(4-fluorophenyl)-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,6aR)-5-(4-fluorophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-3-carbonyl]-5-methyl-1-(4-methylphenyl)pyrazole-3-carboxylate (CID 7056251) is ethyl 4-[(3aR,6aR)-5-(4-fluorophenyl)-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,6aR)-5-(4-fluorophenyl)-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,6aR)-5-(4-fluorophenyl)-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(c3ccc(F)cc3)C(=O)[C@H]12.

What is the InChIKey of ethyl 4-[(3aR,6aR)-5-(4-fluorophenyl)-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 HOJHGRUIQMKDNI-AUSIDOKSSA-N. The full InChI is InChI=1S/C26H21FN4O6/c1-4-36-26(35)21-18(14(3)31(28-21)17-9-5-13(2)6-10-17)22(32)20-19-23(37-29-20)25(34)30(24(19)33)16-11-7-15(27)8-12-16/h5-12,19,23H,4H2,1-3H3/t19-,23-/m1/s1.

What are the key properties of ethyl 4-[(3aR,6aR)-5-(4-fluorophenyl)-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,6aR)-5-(4-fluorophenyl)-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 504.47 g/mol, XLogP of 2.93, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[(3aR,6aR)-5-(4-fluorophenyl)-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 7056251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).