ethyl 4-[(3aS,6aR)-1-(4-chlorophenyl)-4,6-dioxo-5-phenyl-3a,6a-dihydropyrrolo[3,4-c]pyrazole-3-carbonyl]-5-methyl-1-(4-methylphenyl)pyrazole-3-carboxylate

C32H26ClN5O5 — CID 7173593

About ethyl 4-[(3aS,6aR)-1-(4-chlorophenyl)-4,6-dioxo-5-phenyl-3a,6a-dihydropyrrolo[3,4-c]pyrazole-3-carbonyl]-5-methyl-1-(4-methylphenyl)pyrazole-3-carboxylate

ethyl 4-[(3aS,6aR)-1-(4-chlorophenyl)-4,6-dioxo-5-phenyl-3a,6a-dihydropyrrolo[3,4-c]pyrazole-3-carbonyl]-5-methyl-1-(4-methylphenyl)pyrazole-3-carboxylate (PubChem CID 7173593) has the molecular formula C32H26ClN5O5 and a molecular weight of 596.04 g/mol. Its IUPAC name is ethyl 4-[(3aS,6aR)-1-(4-chlorophenyl)-4,6-dioxo-5-phenyl-3a,6a-dihydropyrrolo[3,4-c]pyrazole-3-carbonyl]-5-methyl-1-(4-methylphenyl)pyrazole-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 4-[(3aS,6aR)-1-(4-chlorophenyl)-4,6-dioxo-5-phenyl-3a,6a-dihydropyrrolo[3,4-c]pyrazole-3-carbonyl]-5-methyl-1-(4-methylphenyl)pyrazole-3-carboxylate
• PubChem CID: 7173593
• Molecular Formula: C32H26ClN5O5
• Molecular Weight: 596.04 g/mol
• Exact Mass: 595.16
• IUPAC Name: ethyl 4-[(3aS,6aR)-1-(4-chlorophenyl)-4,6-dioxo-5-phenyl-3a,6a-dihydropyrrolo[3,4-c]pyrazole-3-carbonyl]-5-methyl-1-(4-methylphenyl)pyrazole-3-carboxylate
• SMILES: CCOC(=O)c1nn(-c2ccc(C)cc2)c(C)c1C(=O)C1=NN(c2ccc(Cl)cc2)[C@H]2C(=O)N(c3ccccc3)C(=O)[C@H]12
• InChI: InChI=1S/C32H26ClN5O5/c1-4-43-32(42)27-24(19(3)37(35-27)22-14-10-18(2)11-15-22)29(39)26-25-28(38(34-26)23-16-12-20(33)13-17-23)31(41)36(30(25)40)21-8-6-5-7-9-21/h5-17,25,28H,4H2,1-3H3/t25-,28-/m1/s1
• InChIKey: WQWUZOIEUXKCCY-LEAFIULHSA-N
• XLogP: 4.94
• TPSA: 114.17 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	596.04
LogP ≤ 5	4.94
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-[(3aS,6aR)-1-(4-chlorophenyl)-4,6-dioxo-5-phenyl-3a,6a-dihydropyrrolo[3,4-c]pyrazole-3-carbonyl]-5-methyl-1-(4-methylphenyl)pyrazole-3-carboxylate?

The IUPAC name of ethyl 4-[(3aS,6aR)-1-(4-chlorophenyl)-4,6-dioxo-5-phenyl-3a,6a-dihydropyrrolo[3,4-c]pyrazole-3-carbonyl]-5-methyl-1-(4-methylphenyl)pyrazole-3-carboxylate (CID 7173593) is ethyl 4-[(3aS,6aR)-1-(4-chlorophenyl)-4,6-dioxo-5-phenyl-3a,6a-dihydropyrrolo[3,4-c]pyrazole-3-carbonyl]-5-methyl-1-(4-methylphenyl)pyrazole-3-carboxylate.

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

The canonical SMILES for ethyl 4-[(3aS,6aR)-1-(4-chlorophenyl)-4,6-dioxo-5-phenyl-3a,6a-dihydropyrrolo[3,4-c]pyrazole-3-carbonyl]-5-methyl-1-(4-methylphenyl)pyrazole-3-carboxylate is CCOC(=O)c1nn(-c2ccc(C)cc2)c(C)c1C(=O)C1=NN(c2ccc(Cl)cc2)[C@H]2C(=O)N(c3ccccc3)C(=O)[C@H]12.

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

The InChIKey is WQWUZOIEUXKCCY-LEAFIULHSA-N. The full InChI is InChI=1S/C32H26ClN5O5/c1-4-43-32(42)27-24(19(3)37(35-27)22-14-10-18(2)11-15-22)29(39)26-25-28(38(34-26)23-16-12-20(33)13-17-23)31(41)36(30(25)40)21-8-6-5-7-9-21/h5-17,25,28H,4H2,1-3H3/t25-,28-/m1/s1.

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

ethyl 4-[(3aS,6aR)-1-(4-chlorophenyl)-4,6-dioxo-5-phenyl-3a,6a-dihydropyrrolo[3,4-c]pyrazole-3-carbonyl]-5-methyl-1-(4-methylphenyl)pyrazole-3-carboxylate has a molecular weight of 596.04 g/mol, XLogP of 4.94, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[(3aS,6aR)-1-(4-chlorophenyl)-4,6-dioxo-5-phenyl-3a,6a-dihydropyrrolo[3,4-c]pyrazole-3-carbonyl]-5-methyl-1-(4-methylphenyl)pyrazole-3-carboxylate is sourced from PubChem (CID 7173593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).