(4S)-5-(4-chlorophenyl)-3-(4-methylphenyl)-4-(4-nitrophenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one

C24H17ClN4O3 — CID 92660924

About (4S)-5-(4-chlorophenyl)-3-(4-methylphenyl)-4-(4-nitrophenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one

(4S)-5-(4-chlorophenyl)-3-(4-methylphenyl)-4-(4-nitrophenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one (PubChem CID 92660924) has the molecular formula C24H17ClN4O3 and a molecular weight of 444.88 g/mol. Its IUPAC name is (4S)-5-(4-chlorophenyl)-3-(4-methylphenyl)-4-(4-nitrophenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one.

Molecular Properties

• Compound Name: (4S)-5-(4-chlorophenyl)-3-(4-methylphenyl)-4-(4-nitrophenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
• PubChem CID: 92660924
• Molecular Formula: C24H17ClN4O3
• Molecular Weight: 444.88 g/mol
• Exact Mass: 444.10
• IUPAC Name: (4S)-5-(4-chlorophenyl)-3-(4-methylphenyl)-4-(4-nitrophenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
• SMILES: Cc1ccc(-c2n[nH]c3c2[C@H](c2ccc([N+](=O)[O-])cc2)N(c2ccc(Cl)cc2)C3=O)cc1
• InChI: InChI=1S/C24H17ClN4O3/c1-14-2-4-15(5-3-14)21-20-22(27-26-21)24(30)28(18-12-8-17(25)9-13-18)23(20)16-6-10-19(11-7-16)29(31)32/h2-13,23H,1H3,(H,26,27)/t23-/m0/s1
• InChIKey: LWEGDDVCSGKRNI-QHCPKHFHSA-N
• XLogP: 5.70
• TPSA: 92.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	444.88
LogP ≤ 5	5.70
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 (4S)-5-(4-chlorophenyl)-3-(4-methylphenyl)-4-(4-nitrophenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?

The IUPAC name of (4S)-5-(4-chlorophenyl)-3-(4-methylphenyl)-4-(4-nitrophenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one (CID 92660924) is (4S)-5-(4-chlorophenyl)-3-(4-methylphenyl)-4-(4-nitrophenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one.

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

The canonical SMILES for (4S)-5-(4-chlorophenyl)-3-(4-methylphenyl)-4-(4-nitrophenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one is Cc1ccc(-c2n[nH]c3c2[C@H](c2ccc([N+](=O)[O-])cc2)N(c2ccc(Cl)cc2)C3=O)cc1.

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

The InChIKey is LWEGDDVCSGKRNI-QHCPKHFHSA-N. The full InChI is InChI=1S/C24H17ClN4O3/c1-14-2-4-15(5-3-14)21-20-22(27-26-21)24(30)28(18-12-8-17(25)9-13-18)23(20)16-6-10-19(11-7-16)29(31)32/h2-13,23H,1H3,(H,26,27)/t23-/m0/s1.

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

(4S)-5-(4-chlorophenyl)-3-(4-methylphenyl)-4-(4-nitrophenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one has a molecular weight of 444.88 g/mol, XLogP of 5.70, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-5-(4-chlorophenyl)-3-(4-methylphenyl)-4-(4-nitrophenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one is sourced from PubChem (CID 92660924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).