1-(3-bromobenzoyl)-5-(4-ethoxyphenyl)-3-(2-methylphenyl)-2,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrazole-4,6-dione

C27H24BrN3O4 — CID 4596675

About 1-(3-bromobenzoyl)-5-(4-ethoxyphenyl)-3-(2-methylphenyl)-2,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrazole-4,6-dione

1-(3-bromobenzoyl)-5-(4-ethoxyphenyl)-3-(2-methylphenyl)-2,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrazole-4,6-dione (PubChem CID 4596675) has the molecular formula C27H24BrN3O4 and a molecular weight of 534.41 g/mol. Its IUPAC name is 1-(3-bromobenzoyl)-5-(4-ethoxyphenyl)-3-(2-methylphenyl)-2,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrazole-4,6-dione.

Molecular Properties

• Compound Name: 1-(3-bromobenzoyl)-5-(4-ethoxyphenyl)-3-(2-methylphenyl)-2,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrazole-4,6-dione
• PubChem CID: 4596675
• Molecular Formula: C27H24BrN3O4
• Molecular Weight: 534.41 g/mol
• Exact Mass: 533.10
• IUPAC Name: 1-(3-bromobenzoyl)-5-(4-ethoxyphenyl)-3-(2-methylphenyl)-2,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrazole-4,6-dione
• SMILES: CCOc1ccc(N2C(=O)C3C(c4ccccc4C)NN(C(=O)c4cccc(Br)c4)C3C2=O)cc1
• InChI: InChI=1S/C27H24BrN3O4/c1-3-35-20-13-11-19(12-14-20)30-26(33)22-23(21-10-5-4-7-16(21)2)29-31(24(22)27(30)34)25(32)17-8-6-9-18(28)15-17/h4-15,22-24,29H,3H2,1-2H3
• InChIKey: OCTVRQHHWCKFIH-UHFFFAOYSA-N
• XLogP: 4.42
• TPSA: 78.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	534.41
LogP ≤ 5	4.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromobenzoyl)-5-(4-ethoxyphenyl)-3-(2-methylphenyl)-2,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrazole-4,6-dione?

The IUPAC name of 1-(3-bromobenzoyl)-5-(4-ethoxyphenyl)-3-(2-methylphenyl)-2,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrazole-4,6-dione (CID 4596675) is 1-(3-bromobenzoyl)-5-(4-ethoxyphenyl)-3-(2-methylphenyl)-2,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrazole-4,6-dione.

What is the SMILES notation for 1-(3-bromobenzoyl)-5-(4-ethoxyphenyl)-3-(2-methylphenyl)-2,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrazole-4,6-dione?

The canonical SMILES for 1-(3-bromobenzoyl)-5-(4-ethoxyphenyl)-3-(2-methylphenyl)-2,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrazole-4,6-dione is CCOc1ccc(N2C(=O)C3C(c4ccccc4C)NN(C(=O)c4cccc(Br)c4)C3C2=O)cc1.

What is the InChIKey of 1-(3-bromobenzoyl)-5-(4-ethoxyphenyl)-3-(2-methylphenyl)-2,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrazole-4,6-dione?

The InChIKey is OCTVRQHHWCKFIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24BrN3O4/c1-3-35-20-13-11-19(12-14-20)30-26(33)22-23(21-10-5-4-7-16(21)2)29-31(24(22)27(30)34)25(32)17-8-6-9-18(28)15-17/h4-15,22-24,29H,3H2,1-2H3.

What are the key properties of 1-(3-bromobenzoyl)-5-(4-ethoxyphenyl)-3-(2-methylphenyl)-2,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrazole-4,6-dione?

1-(3-bromobenzoyl)-5-(4-ethoxyphenyl)-3-(2-methylphenyl)-2,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrazole-4,6-dione has a molecular weight of 534.41 g/mol, XLogP of 4.42, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3-bromobenzoyl)-5-(4-ethoxyphenyl)-3-(2-methylphenyl)-2,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrazole-4,6-dione is sourced from PubChem (CID 4596675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).