(4R)-3-(4-chlorophenyl)-4-(2-nitrophenyl)-5-phenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one

C23H15ClN4O3 — CID 1372910

About (4R)-3-(4-chlorophenyl)-4-(2-nitrophenyl)-5-phenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one

(4R)-3-(4-chlorophenyl)-4-(2-nitrophenyl)-5-phenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one (PubChem CID 1372910) has the molecular formula C23H15ClN4O3 and a molecular weight of 430.85 g/mol. Its IUPAC name is (4R)-3-(4-chlorophenyl)-4-(2-nitrophenyl)-5-phenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one.

Molecular Properties

• Compound Name: (4R)-3-(4-chlorophenyl)-4-(2-nitrophenyl)-5-phenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
• PubChem CID: 1372910
• Molecular Formula: C23H15ClN4O3
• Molecular Weight: 430.85 g/mol
• Exact Mass: 430.08
• IUPAC Name: (4R)-3-(4-chlorophenyl)-4-(2-nitrophenyl)-5-phenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
• SMILES: O=C1c2[nH]nc(-c3ccc(Cl)cc3)c2[C@@H](c2ccccc2[N+](=O)[O-])N1c1ccccc1
• InChI: InChI=1S/C23H15ClN4O3/c24-15-12-10-14(11-13-15)20-19-21(26-25-20)23(29)27(16-6-2-1-3-7-16)22(19)17-8-4-5-9-18(17)28(30)31/h1-13,22H,(H,25,26)/t22-/m1/s1
• InChIKey: PAYKQYOPUXKCJM-JOCHJYFZSA-N
• XLogP: 5.39
• 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	430.85
LogP ≤ 5	5.39
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 (4R)-3-(4-chlorophenyl)-4-(2-nitrophenyl)-5-phenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?

The IUPAC name of (4R)-3-(4-chlorophenyl)-4-(2-nitrophenyl)-5-phenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one (CID 1372910) is (4R)-3-(4-chlorophenyl)-4-(2-nitrophenyl)-5-phenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one.

What is the SMILES notation for (4R)-3-(4-chlorophenyl)-4-(2-nitrophenyl)-5-phenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?

The canonical SMILES for (4R)-3-(4-chlorophenyl)-4-(2-nitrophenyl)-5-phenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one is O=C1c2[nH]nc(-c3ccc(Cl)cc3)c2[C@@H](c2ccccc2[N+](=O)[O-])N1c1ccccc1.

What is the InChIKey of (4R)-3-(4-chlorophenyl)-4-(2-nitrophenyl)-5-phenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?

The InChIKey is PAYKQYOPUXKCJM-JOCHJYFZSA-N. The full InChI is InChI=1S/C23H15ClN4O3/c24-15-12-10-14(11-13-15)20-19-21(26-25-20)23(29)27(16-6-2-1-3-7-16)22(19)17-8-4-5-9-18(17)28(30)31/h1-13,22H,(H,25,26)/t22-/m1/s1.

What are the key properties of (4R)-3-(4-chlorophenyl)-4-(2-nitrophenyl)-5-phenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?

(4R)-3-(4-chlorophenyl)-4-(2-nitrophenyl)-5-phenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one has a molecular weight of 430.85 g/mol, XLogP of 5.39, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-3-(4-chlorophenyl)-4-(2-nitrophenyl)-5-phenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one is sourced from PubChem (CID 1372910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).