(3aR,6aS)-3-(2,4-dichlorophenyl)-5-(4-methoxyphenyl)-1-(4-nitrophenyl)-3a,6a-dihydropyrrolo[3,4-c]pyrazole-4,6-dione

C24H16Cl2N4O5 — CID 98078181

About (3aR,6aS)-3-(2,4-dichlorophenyl)-5-(4-methoxyphenyl)-1-(4-nitrophenyl)-3a,6a-dihydropyrrolo[3,4-c]pyrazole-4,6-dione

(3aR,6aS)-3-(2,4-dichlorophenyl)-5-(4-methoxyphenyl)-1-(4-nitrophenyl)-3a,6a-dihydropyrrolo[3,4-c]pyrazole-4,6-dione (PubChem CID 98078181) has the molecular formula C24H16Cl2N4O5 and a molecular weight of 511.32 g/mol. Its IUPAC name is (3aR,6aS)-3-(2,4-dichlorophenyl)-5-(4-methoxyphenyl)-1-(4-nitrophenyl)-3a,6a-dihydropyrrolo[3,4-c]pyrazole-4,6-dione.

Molecular Properties

• Compound Name: (3aR,6aS)-3-(2,4-dichlorophenyl)-5-(4-methoxyphenyl)-1-(4-nitrophenyl)-3a,6a-dihydropyrrolo[3,4-c]pyrazole-4,6-dione
• PubChem CID: 98078181
• Molecular Formula: C24H16Cl2N4O5
• Molecular Weight: 511.32 g/mol
• Exact Mass: 510.05
• IUPAC Name: (3aR,6aS)-3-(2,4-dichlorophenyl)-5-(4-methoxyphenyl)-1-(4-nitrophenyl)-3a,6a-dihydropyrrolo[3,4-c]pyrazole-4,6-dione
• SMILES: COc1ccc(N2C(=O)[C@H]3C(c4ccc(Cl)cc4Cl)=NN(c4ccc([N+](=O)[O-])cc4)[C@@H]3C2=O)cc1
• InChI: InChI=1S/C24H16Cl2N4O5/c1-35-17-9-7-14(8-10-17)28-23(31)20-21(18-11-2-13(25)12-19(18)26)27-29(22(20)24(28)32)15-3-5-16(6-4-15)30(33)34/h2-12,20,22H,1H3/t20-,22-/m0/s1
• InChIKey: IMPUXKZIEFXEFZ-UNMCSNQZSA-N
• XLogP: 4.69
• TPSA: 105.35 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.32
LogP ≤ 5	4.69
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3aR,6aS)-3-(2,4-dichlorophenyl)-5-(4-methoxyphenyl)-1-(4-nitrophenyl)-3a,6a-dihydropyrrolo[3,4-c]pyrazole-4,6-dione?

The IUPAC name of (3aR,6aS)-3-(2,4-dichlorophenyl)-5-(4-methoxyphenyl)-1-(4-nitrophenyl)-3a,6a-dihydropyrrolo[3,4-c]pyrazole-4,6-dione (CID 98078181) is (3aR,6aS)-3-(2,4-dichlorophenyl)-5-(4-methoxyphenyl)-1-(4-nitrophenyl)-3a,6a-dihydropyrrolo[3,4-c]pyrazole-4,6-dione.

What is the SMILES notation for (3aR,6aS)-3-(2,4-dichlorophenyl)-5-(4-methoxyphenyl)-1-(4-nitrophenyl)-3a,6a-dihydropyrrolo[3,4-c]pyrazole-4,6-dione?

The canonical SMILES for (3aR,6aS)-3-(2,4-dichlorophenyl)-5-(4-methoxyphenyl)-1-(4-nitrophenyl)-3a,6a-dihydropyrrolo[3,4-c]pyrazole-4,6-dione is COc1ccc(N2C(=O)[C@H]3C(c4ccc(Cl)cc4Cl)=NN(c4ccc([N+](=O)[O-])cc4)[C@@H]3C2=O)cc1.

What is the InChIKey of (3aR,6aS)-3-(2,4-dichlorophenyl)-5-(4-methoxyphenyl)-1-(4-nitrophenyl)-3a,6a-dihydropyrrolo[3,4-c]pyrazole-4,6-dione?

The InChIKey is IMPUXKZIEFXEFZ-UNMCSNQZSA-N. The full InChI is InChI=1S/C24H16Cl2N4O5/c1-35-17-9-7-14(8-10-17)28-23(31)20-21(18-11-2-13(25)12-19(18)26)27-29(22(20)24(28)32)15-3-5-16(6-4-15)30(33)34/h2-12,20,22H,1H3/t20-,22-/m0/s1.

What are the key properties of (3aR,6aS)-3-(2,4-dichlorophenyl)-5-(4-methoxyphenyl)-1-(4-nitrophenyl)-3a,6a-dihydropyrrolo[3,4-c]pyrazole-4,6-dione?

(3aR,6aS)-3-(2,4-dichlorophenyl)-5-(4-methoxyphenyl)-1-(4-nitrophenyl)-3a,6a-dihydropyrrolo[3,4-c]pyrazole-4,6-dione has a molecular weight of 511.32 g/mol, XLogP of 4.69, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3aR,6aS)-3-(2,4-dichlorophenyl)-5-(4-methoxyphenyl)-1-(4-nitrophenyl)-3a,6a-dihydropyrrolo[3,4-c]pyrazole-4,6-dione is sourced from PubChem (CID 98078181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).