4-(4-bromophenyl)-3-(4-nitrophenyl)-5-phenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one

C23H15BrN4O3 — CID 56694185

About 4-(4-bromophenyl)-3-(4-nitrophenyl)-5-phenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one

4-(4-bromophenyl)-3-(4-nitrophenyl)-5-phenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one (PubChem CID 56694185) has the molecular formula C23H15BrN4O3 and a molecular weight of 475.30 g/mol. Its IUPAC name is 4-(4-bromophenyl)-3-(4-nitrophenyl)-5-phenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one.

Molecular Properties

• Compound Name: 4-(4-bromophenyl)-3-(4-nitrophenyl)-5-phenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
• PubChem CID: 56694185
• Molecular Formula: C23H15BrN4O3
• Molecular Weight: 475.30 g/mol
• Exact Mass: 474.03
• IUPAC Name: 4-(4-bromophenyl)-3-(4-nitrophenyl)-5-phenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
• SMILES: O=C1c2[nH]nc(-c3ccc([N+](=O)[O-])cc3)c2C(c2ccc(Br)cc2)N1c1ccccc1
• InChI: InChI=1S/C23H15BrN4O3/c24-16-10-6-15(7-11-16)22-19-20(14-8-12-18(13-9-14)28(30)31)25-26-21(19)23(29)27(22)17-4-2-1-3-5-17/h1-13,22H,(H,25,26)
• InChIKey: JXBFBSDXXBWGCE-UHFFFAOYSA-N
• XLogP: 5.50
• TPSA: 92.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	475.30
LogP ≤ 5	5.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-(4-bromophenyl)-3-(4-nitrophenyl)-5-phenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?

The IUPAC name of 4-(4-bromophenyl)-3-(4-nitrophenyl)-5-phenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one (CID 56694185) is 4-(4-bromophenyl)-3-(4-nitrophenyl)-5-phenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one.

What is the SMILES notation for 4-(4-bromophenyl)-3-(4-nitrophenyl)-5-phenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?

The canonical SMILES for 4-(4-bromophenyl)-3-(4-nitrophenyl)-5-phenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one is O=C1c2[nH]nc(-c3ccc([N+](=O)[O-])cc3)c2C(c2ccc(Br)cc2)N1c1ccccc1.

What is the InChIKey of 4-(4-bromophenyl)-3-(4-nitrophenyl)-5-phenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?

The InChIKey is JXBFBSDXXBWGCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15BrN4O3/c24-16-10-6-15(7-11-16)22-19-20(14-8-12-18(13-9-14)28(30)31)25-26-21(19)23(29)27(22)17-4-2-1-3-5-17/h1-13,22H,(H,25,26).

What are the key properties of 4-(4-bromophenyl)-3-(4-nitrophenyl)-5-phenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?

4-(4-bromophenyl)-3-(4-nitrophenyl)-5-phenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one has a molecular weight of 475.30 g/mol, XLogP of 5.50, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(4-bromophenyl)-3-(4-nitrophenyl)-5-phenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one is sourced from PubChem (CID 56694185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).