ethyl (3aS,6aS)-5-(5-chloro-2-methoxyphenyl)-4,6-dioxo-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrazole-3-carboxylate

C15H14ClN3O5 — CID 7258888

About ethyl (3aS,6aS)-5-(5-chloro-2-methoxyphenyl)-4,6-dioxo-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrazole-3-carboxylate

ethyl (3aS,6aS)-5-(5-chloro-2-methoxyphenyl)-4,6-dioxo-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrazole-3-carboxylate (PubChem CID 7258888) has the molecular formula C15H14ClN3O5 and a molecular weight of 351.75 g/mol. Its IUPAC name is ethyl (3aS,6aS)-5-(5-chloro-2-methoxyphenyl)-4,6-dioxo-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrazole-3-carboxylate.

Molecular Properties

• Compound Name: ethyl (3aS,6aS)-5-(5-chloro-2-methoxyphenyl)-4,6-dioxo-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrazole-3-carboxylate
• PubChem CID: 7258888
• Molecular Formula: C15H14ClN3O5
• Molecular Weight: 351.75 g/mol
• Exact Mass: 351.06
• IUPAC Name: ethyl (3aS,6aS)-5-(5-chloro-2-methoxyphenyl)-4,6-dioxo-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrazole-3-carboxylate
• SMILES: CCOC(=O)C1=NN[C@@H]2C(=O)N(c3cc(Cl)ccc3OC)C(=O)[C@H]12
• InChI: InChI=1S/C15H14ClN3O5/c1-3-24-15(22)12-10-11(17-18-12)14(21)19(13(10)20)8-6-7(16)4-5-9(8)23-2/h4-6,10-11,17H,3H2,1-2H3/t10-,11-/m0/s1
• InChIKey: JKNBQCGXSBPIGB-QWRGUYRKSA-N
• XLogP: 0.73
• TPSA: 97.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	351.75
LogP ≤ 5	0.73
H-Bond Donors ≤ 5	1
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 ethyl (3aS,6aS)-5-(5-chloro-2-methoxyphenyl)-4,6-dioxo-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrazole-3-carboxylate?

The IUPAC name of ethyl (3aS,6aS)-5-(5-chloro-2-methoxyphenyl)-4,6-dioxo-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrazole-3-carboxylate (CID 7258888) is ethyl (3aS,6aS)-5-(5-chloro-2-methoxyphenyl)-4,6-dioxo-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrazole-3-carboxylate.

What is the SMILES notation for ethyl (3aS,6aS)-5-(5-chloro-2-methoxyphenyl)-4,6-dioxo-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrazole-3-carboxylate?

The canonical SMILES for ethyl (3aS,6aS)-5-(5-chloro-2-methoxyphenyl)-4,6-dioxo-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrazole-3-carboxylate is CCOC(=O)C1=NN[C@@H]2C(=O)N(c3cc(Cl)ccc3OC)C(=O)[C@H]12.

What is the InChIKey of ethyl (3aS,6aS)-5-(5-chloro-2-methoxyphenyl)-4,6-dioxo-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrazole-3-carboxylate?

The InChIKey is JKNBQCGXSBPIGB-QWRGUYRKSA-N. The full InChI is InChI=1S/C15H14ClN3O5/c1-3-24-15(22)12-10-11(17-18-12)14(21)19(13(10)20)8-6-7(16)4-5-9(8)23-2/h4-6,10-11,17H,3H2,1-2H3/t10-,11-/m0/s1.

What are the key properties of ethyl (3aS,6aS)-5-(5-chloro-2-methoxyphenyl)-4,6-dioxo-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrazole-3-carboxylate?

ethyl (3aS,6aS)-5-(5-chloro-2-methoxyphenyl)-4,6-dioxo-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrazole-3-carboxylate has a molecular weight of 351.75 g/mol, XLogP of 0.73, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (3aS,6aS)-5-(5-chloro-2-methoxyphenyl)-4,6-dioxo-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrazole-3-carboxylate is sourced from PubChem (CID 7258888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).