2-[2-[5-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-methylphenyl)-6-oxo-3-propan-2-yl-4H-pyrrolo[3,4-c]pyrazol-2-yl]ethyl]isoindole-1,3-dione

C31H25Cl2FN4O3 — CID 71585684

About 2-[2-[5-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-methylphenyl)-6-oxo-3-propan-2-yl-4H-pyrrolo[3,4-c]pyrazol-2-yl]ethyl]isoindole-1,3-dione

2-[2-[5-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-methylphenyl)-6-oxo-3-propan-2-yl-4H-pyrrolo[3,4-c]pyrazol-2-yl]ethyl]isoindole-1,3-dione (PubChem CID 71585684) has the molecular formula C31H25Cl2FN4O3 and a molecular weight of 591.47 g/mol. Its IUPAC name is 2-[2-[5-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-methylphenyl)-6-oxo-3-propan-2-yl-4H-pyrrolo[3,4-c]pyrazol-2-yl]ethyl]isoindole-1,3-dione.

Molecular Properties

• Compound Name: 2-[2-[5-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-methylphenyl)-6-oxo-3-propan-2-yl-4H-pyrrolo[3,4-c]pyrazol-2-yl]ethyl]isoindole-1,3-dione
• PubChem CID: 71585684
• Molecular Formula: C31H25Cl2FN4O3
• Molecular Weight: 591.47 g/mol
• Exact Mass: 590.13
• IUPAC Name: 2-[2-[5-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-methylphenyl)-6-oxo-3-propan-2-yl-4H-pyrrolo[3,4-c]pyrazol-2-yl]ethyl]isoindole-1,3-dione
• SMILES: Cc1cc(Cl)ccc1C1c2c(nn(CCN3C(=O)c4ccccc4C3=O)c2C(C)C)C(=O)N1c1cccc(Cl)c1F
• InChI: InChI=1S/C31H25Cl2FN4O3/c1-16(2)27-24-26(35-37(27)14-13-36-29(39)20-7-4-5-8-21(20)30(36)40)31(41)38(23-10-6-9-22(33)25(23)34)28(24)19-12-11-18(32)15-17(19)3/h4-12,15-16,28H,13-14H2,1-3H3
• InChIKey: IQXKRKFNNIJHKM-UHFFFAOYSA-N
• XLogP: 6.81
• TPSA: 75.51 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	591.47
LogP ≤ 5	6.81
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-[5-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-methylphenyl)-6-oxo-3-propan-2-yl-4H-pyrrolo[3,4-c]pyrazol-2-yl]ethyl]isoindole-1,3-dione?

The IUPAC name of 2-[2-[5-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-methylphenyl)-6-oxo-3-propan-2-yl-4H-pyrrolo[3,4-c]pyrazol-2-yl]ethyl]isoindole-1,3-dione (CID 71585684) is 2-[2-[5-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-methylphenyl)-6-oxo-3-propan-2-yl-4H-pyrrolo[3,4-c]pyrazol-2-yl]ethyl]isoindole-1,3-dione.

What is the SMILES notation for 2-[2-[5-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-methylphenyl)-6-oxo-3-propan-2-yl-4H-pyrrolo[3,4-c]pyrazol-2-yl]ethyl]isoindole-1,3-dione?

The canonical SMILES for 2-[2-[5-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-methylphenyl)-6-oxo-3-propan-2-yl-4H-pyrrolo[3,4-c]pyrazol-2-yl]ethyl]isoindole-1,3-dione is Cc1cc(Cl)ccc1C1c2c(nn(CCN3C(=O)c4ccccc4C3=O)c2C(C)C)C(=O)N1c1cccc(Cl)c1F.

What is the InChIKey of 2-[2-[5-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-methylphenyl)-6-oxo-3-propan-2-yl-4H-pyrrolo[3,4-c]pyrazol-2-yl]ethyl]isoindole-1,3-dione?

The InChIKey is IQXKRKFNNIJHKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H25Cl2FN4O3/c1-16(2)27-24-26(35-37(27)14-13-36-29(39)20-7-4-5-8-21(20)30(36)40)31(41)38(23-10-6-9-22(33)25(23)34)28(24)19-12-11-18(32)15-17(19)3/h4-12,15-16,28H,13-14H2,1-3H3.

What are the key properties of 2-[2-[5-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-methylphenyl)-6-oxo-3-propan-2-yl-4H-pyrrolo[3,4-c]pyrazol-2-yl]ethyl]isoindole-1,3-dione?

2-[2-[5-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-methylphenyl)-6-oxo-3-propan-2-yl-4H-pyrrolo[3,4-c]pyrazol-2-yl]ethyl]isoindole-1,3-dione has a molecular weight of 591.47 g/mol, XLogP of 6.81, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[5-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-methylphenyl)-6-oxo-3-propan-2-yl-4H-pyrrolo[3,4-c]pyrazol-2-yl]ethyl]isoindole-1,3-dione is sourced from PubChem (CID 71585684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).