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

C21H18ClN3O5 — CID 27792254

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

methyl (3aS,6aR)-5-(3-chloro-2-methylphenyl)-1-(2-methoxyphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate (PubChem CID 27792254) has the molecular formula C21H18ClN3O5 and a molecular weight of 427.84 g/mol. Its IUPAC name is methyl (3aS,6aR)-5-(3-chloro-2-methylphenyl)-1-(2-methoxyphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate.

Molecular Properties

• Compound Name: methyl (3aS,6aR)-5-(3-chloro-2-methylphenyl)-1-(2-methoxyphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate
• PubChem CID: 27792254
• Molecular Formula: C21H18ClN3O5
• Molecular Weight: 427.84 g/mol
• Exact Mass: 427.09
• IUPAC Name: methyl (3aS,6aR)-5-(3-chloro-2-methylphenyl)-1-(2-methoxyphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate
• SMILES: COC(=O)C1=NN(c2ccccc2OC)[C@H]2C(=O)N(c3cccc(Cl)c3C)C(=O)[C@H]12
• InChI: InChI=1S/C21H18ClN3O5/c1-11-12(22)7-6-9-13(11)24-19(26)16-17(21(28)30-3)23-25(18(16)20(24)27)14-8-4-5-10-15(14)29-2/h4-10,16,18H,1-3H3/t16-,18-/m1/s1
• InChIKey: ANGORLZBWOWZGT-SJLPKXTDSA-N
• XLogP: 2.56
• TPSA: 88.51 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	427.84
LogP ≤ 5	2.56
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 (3aS,6aR)-5-(3-chloro-2-methylphenyl)-1-(2-methoxyphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate?

The IUPAC name of methyl (3aS,6aR)-5-(3-chloro-2-methylphenyl)-1-(2-methoxyphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate (CID 27792254) is methyl (3aS,6aR)-5-(3-chloro-2-methylphenyl)-1-(2-methoxyphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate.

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

The canonical SMILES for methyl (3aS,6aR)-5-(3-chloro-2-methylphenyl)-1-(2-methoxyphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate is COC(=O)C1=NN(c2ccccc2OC)[C@H]2C(=O)N(c3cccc(Cl)c3C)C(=O)[C@H]12.

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

The InChIKey is ANGORLZBWOWZGT-SJLPKXTDSA-N. The full InChI is InChI=1S/C21H18ClN3O5/c1-11-12(22)7-6-9-13(11)24-19(26)16-17(21(28)30-3)23-25(18(16)20(24)27)14-8-4-5-10-15(14)29-2/h4-10,16,18H,1-3H3/t16-,18-/m1/s1.

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

methyl (3aS,6aR)-5-(3-chloro-2-methylphenyl)-1-(2-methoxyphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate has a molecular weight of 427.84 g/mol, XLogP of 2.56, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (3aS,6aR)-5-(3-chloro-2-methylphenyl)-1-(2-methoxyphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate is sourced from PubChem (CID 27792254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).