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

C25H20N4O4 — CID 135675221

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

3-(2-hydroxyphenyl)-5-[(4-methylphenyl)methyl]-4-(3-nitrophenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one (PubChem CID 135675221) has the molecular formula C25H20N4O4 and a molecular weight of 440.46 g/mol. Its IUPAC name is 3-(2-hydroxyphenyl)-5-[(4-methylphenyl)methyl]-4-(3-nitrophenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one.

Molecular Properties

• Compound Name: 3-(2-hydroxyphenyl)-5-[(4-methylphenyl)methyl]-4-(3-nitrophenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
• PubChem CID: 135675221
• Molecular Formula: C25H20N4O4
• Molecular Weight: 440.46 g/mol
• Exact Mass: 440.15
• IUPAC Name: 3-(2-hydroxyphenyl)-5-[(4-methylphenyl)methyl]-4-(3-nitrophenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
• SMILES: Cc1ccc(CN2C(=O)c3[nH]nc(-c4ccccc4O)c3C2c2cccc([N+](=O)[O-])c2)cc1
• InChI: InChI=1S/C25H20N4O4/c1-15-9-11-16(12-10-15)14-28-24(17-5-4-6-18(13-17)29(32)33)21-22(26-27-23(21)25(28)31)19-7-2-3-8-20(19)30/h2-13,24,30H,14H2,1H3,(H,26,27)
• InChIKey: KQRZQBDQBZIPMP-UHFFFAOYSA-N
• XLogP: 4.74
• TPSA: 112.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	440.46
LogP ≤ 5	4.74
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 3-(2-hydroxyphenyl)-5-[(4-methylphenyl)methyl]-4-(3-nitrophenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?

The IUPAC name of 3-(2-hydroxyphenyl)-5-[(4-methylphenyl)methyl]-4-(3-nitrophenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one (CID 135675221) is 3-(2-hydroxyphenyl)-5-[(4-methylphenyl)methyl]-4-(3-nitrophenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one.

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

The canonical SMILES for 3-(2-hydroxyphenyl)-5-[(4-methylphenyl)methyl]-4-(3-nitrophenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one is Cc1ccc(CN2C(=O)c3[nH]nc(-c4ccccc4O)c3C2c2cccc([N+](=O)[O-])c2)cc1.

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

The InChIKey is KQRZQBDQBZIPMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20N4O4/c1-15-9-11-16(12-10-15)14-28-24(17-5-4-6-18(13-17)29(32)33)21-22(26-27-23(21)25(28)31)19-7-2-3-8-20(19)30/h2-13,24,30H,14H2,1H3,(H,26,27).

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

3-(2-hydroxyphenyl)-5-[(4-methylphenyl)methyl]-4-(3-nitrophenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one has a molecular weight of 440.46 g/mol, XLogP of 4.74, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2-hydroxyphenyl)-5-[(4-methylphenyl)methyl]-4-(3-nitrophenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one is sourced from PubChem (CID 135675221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).