methyl (3aR,6aS)-1-(2-chlorophenyl)-5-(2-methoxyphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate

C20H16ClN3O5 — CID 7167313

About methyl (3aR,6aS)-1-(2-chlorophenyl)-5-(2-methoxyphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate

methyl (3aR,6aS)-1-(2-chlorophenyl)-5-(2-methoxyphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate (PubChem CID 7167313) has the molecular formula C20H16ClN3O5 and a molecular weight of 413.82 g/mol. Its IUPAC name is methyl (3aR,6aS)-1-(2-chlorophenyl)-5-(2-methoxyphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate.

Molecular Properties

• Compound Name: methyl (3aR,6aS)-1-(2-chlorophenyl)-5-(2-methoxyphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate
• PubChem CID: 7167313
• Molecular Formula: C20H16ClN3O5
• Molecular Weight: 413.82 g/mol
• Exact Mass: 413.08
• IUPAC Name: methyl (3aR,6aS)-1-(2-chlorophenyl)-5-(2-methoxyphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate
• SMILES: COC(=O)C1=NN(c2ccccc2Cl)[C@@H]2C(=O)N(c3ccccc3OC)C(=O)[C@@H]12
• InChI: InChI=1S/C20H16ClN3O5/c1-28-14-10-6-5-9-13(14)23-18(25)15-16(20(27)29-2)22-24(17(15)19(23)26)12-8-4-3-7-11(12)21/h3-10,15,17H,1-2H3/t15-,17-/m0/s1
• InChIKey: ASMIFBZETFUJDX-RDJZCZTQSA-N
• XLogP: 2.26
• TPSA: 88.51 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	413.82
LogP ≤ 5	2.26
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl (3aR,6aS)-1-(2-chlorophenyl)-5-(2-methoxyphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate?

The IUPAC name of methyl (3aR,6aS)-1-(2-chlorophenyl)-5-(2-methoxyphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate (CID 7167313) is methyl (3aR,6aS)-1-(2-chlorophenyl)-5-(2-methoxyphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate.

What is the SMILES notation for methyl (3aR,6aS)-1-(2-chlorophenyl)-5-(2-methoxyphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate?

The canonical SMILES for methyl (3aR,6aS)-1-(2-chlorophenyl)-5-(2-methoxyphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate is COC(=O)C1=NN(c2ccccc2Cl)[C@@H]2C(=O)N(c3ccccc3OC)C(=O)[C@@H]12.

What is the InChIKey of methyl (3aR,6aS)-1-(2-chlorophenyl)-5-(2-methoxyphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate?

The InChIKey is ASMIFBZETFUJDX-RDJZCZTQSA-N. The full InChI is InChI=1S/C20H16ClN3O5/c1-28-14-10-6-5-9-13(14)23-18(25)15-16(20(27)29-2)22-24(17(15)19(23)26)12-8-4-3-7-11(12)21/h3-10,15,17H,1-2H3/t15-,17-/m0/s1.

What are the key properties of methyl (3aR,6aS)-1-(2-chlorophenyl)-5-(2-methoxyphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate?

methyl (3aR,6aS)-1-(2-chlorophenyl)-5-(2-methoxyphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate has a molecular weight of 413.82 g/mol, XLogP of 2.26, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (3aR,6aS)-1-(2-chlorophenyl)-5-(2-methoxyphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate is sourced from PubChem (CID 7167313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).