methyl (3aR,6aR)-5-(2-bromophenyl)-4,6-dioxo-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrazole-3-carboxylate

C13H10BrN3O4 — CID 6550126

About methyl (3aR,6aR)-5-(2-bromophenyl)-4,6-dioxo-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrazole-3-carboxylate

methyl (3aR,6aR)-5-(2-bromophenyl)-4,6-dioxo-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrazole-3-carboxylate (PubChem CID 6550126) has the molecular formula C13H10BrN3O4 and a molecular weight of 352.14 g/mol. Its IUPAC name is methyl (3aR,6aR)-5-(2-bromophenyl)-4,6-dioxo-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrazole-3-carboxylate.

Molecular Properties

• Compound Name: methyl (3aR,6aR)-5-(2-bromophenyl)-4,6-dioxo-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrazole-3-carboxylate
• PubChem CID: 6550126
• Molecular Formula: C13H10BrN3O4
• Molecular Weight: 352.14 g/mol
• Exact Mass: 350.99
• IUPAC Name: methyl (3aR,6aR)-5-(2-bromophenyl)-4,6-dioxo-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrazole-3-carboxylate
• SMILES: COC(=O)C1=NN[C@H]2C(=O)N(c3ccccc3Br)C(=O)[C@@H]12
• InChI: InChI=1S/C13H10BrN3O4/c1-21-13(20)10-8-9(15-16-10)12(19)17(11(8)18)7-5-3-2-4-6(7)14/h2-5,8-9,15H,1H3/t8-,9-/m1/s1
• InChIKey: WDZNAZASSADKQS-RKDXNWHRSA-N
• XLogP: 0.44
• TPSA: 88.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 2
• Heavy Atoms: 21
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	352.14
LogP ≤ 5	0.44
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl (3aR,6aR)-5-(2-bromophenyl)-4,6-dioxo-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrazole-3-carboxylate?

The IUPAC name of methyl (3aR,6aR)-5-(2-bromophenyl)-4,6-dioxo-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrazole-3-carboxylate (CID 6550126) is methyl (3aR,6aR)-5-(2-bromophenyl)-4,6-dioxo-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrazole-3-carboxylate.

What is the SMILES notation for methyl (3aR,6aR)-5-(2-bromophenyl)-4,6-dioxo-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrazole-3-carboxylate?

The canonical SMILES for methyl (3aR,6aR)-5-(2-bromophenyl)-4,6-dioxo-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrazole-3-carboxylate is COC(=O)C1=NN[C@H]2C(=O)N(c3ccccc3Br)C(=O)[C@@H]12.

What is the InChIKey of methyl (3aR,6aR)-5-(2-bromophenyl)-4,6-dioxo-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrazole-3-carboxylate?

The InChIKey is WDZNAZASSADKQS-RKDXNWHRSA-N. The full InChI is InChI=1S/C13H10BrN3O4/c1-21-13(20)10-8-9(15-16-10)12(19)17(11(8)18)7-5-3-2-4-6(7)14/h2-5,8-9,15H,1H3/t8-,9-/m1/s1.

What are the key properties of methyl (3aR,6aR)-5-(2-bromophenyl)-4,6-dioxo-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrazole-3-carboxylate?

methyl (3aR,6aR)-5-(2-bromophenyl)-4,6-dioxo-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrazole-3-carboxylate has a molecular weight of 352.14 g/mol, XLogP of 0.44, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (3aR,6aR)-5-(2-bromophenyl)-4,6-dioxo-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrazole-3-carboxylate is sourced from PubChem (CID 6550126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).