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

C24H17ClN4O4 — CID 135675291

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

5-[(4-chlorophenyl)methyl]-3-(2-hydroxyphenyl)-4-(3-nitrophenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one (PubChem CID 135675291) has the molecular formula C24H17ClN4O4 and a molecular weight of 460.88 g/mol. Its IUPAC name is 5-[(4-chlorophenyl)methyl]-3-(2-hydroxyphenyl)-4-(3-nitrophenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one.

Molecular Properties

• Compound Name: 5-[(4-chlorophenyl)methyl]-3-(2-hydroxyphenyl)-4-(3-nitrophenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
• PubChem CID: 135675291
• Molecular Formula: C24H17ClN4O4
• Molecular Weight: 460.88 g/mol
• Exact Mass: 460.09
• IUPAC Name: 5-[(4-chlorophenyl)methyl]-3-(2-hydroxyphenyl)-4-(3-nitrophenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
• SMILES: O=C1c2[nH]nc(-c3ccccc3O)c2C(c2cccc([N+](=O)[O-])c2)N1Cc1ccc(Cl)cc1
• InChI: InChI=1S/C24H17ClN4O4/c25-16-10-8-14(9-11-16)13-28-23(15-4-3-5-17(12-15)29(32)33)20-21(26-27-22(20)24(28)31)18-6-1-2-7-19(18)30/h1-12,23,30H,13H2,(H,26,27)
• InChIKey: KDUOFBITBMYFQH-UHFFFAOYSA-N
• XLogP: 5.09
• TPSA: 112.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	460.88
LogP ≤ 5	5.09
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

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 5-[(4-chlorophenyl)methyl]-3-(2-hydroxyphenyl)-4-(3-nitrophenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?

The IUPAC name of 5-[(4-chlorophenyl)methyl]-3-(2-hydroxyphenyl)-4-(3-nitrophenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one (CID 135675291) is 5-[(4-chlorophenyl)methyl]-3-(2-hydroxyphenyl)-4-(3-nitrophenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one.

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

The canonical SMILES for 5-[(4-chlorophenyl)methyl]-3-(2-hydroxyphenyl)-4-(3-nitrophenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one is O=C1c2[nH]nc(-c3ccccc3O)c2C(c2cccc([N+](=O)[O-])c2)N1Cc1ccc(Cl)cc1.

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

The InChIKey is KDUOFBITBMYFQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17ClN4O4/c25-16-10-8-14(9-11-16)13-28-23(15-4-3-5-17(12-15)29(32)33)20-21(26-27-22(20)24(28)31)18-6-1-2-7-19(18)30/h1-12,23,30H,13H2,(H,26,27).

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

5-[(4-chlorophenyl)methyl]-3-(2-hydroxyphenyl)-4-(3-nitrophenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one has a molecular weight of 460.88 g/mol, XLogP of 5.09, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(4-chlorophenyl)methyl]-3-(2-hydroxyphenyl)-4-(3-nitrophenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one is sourced from PubChem (CID 135675291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).