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

C21H20N4O3 — CID 43856270

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

3-(4-methylphenyl)-4-(3-nitrophenyl)-5-propyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one (PubChem CID 43856270) has the molecular formula C21H20N4O3 and a molecular weight of 376.42 g/mol. Its IUPAC name is 3-(4-methylphenyl)-4-(3-nitrophenyl)-5-propyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one.

Molecular Properties

• Compound Name: 3-(4-methylphenyl)-4-(3-nitrophenyl)-5-propyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
• PubChem CID: 43856270
• Molecular Formula: C21H20N4O3
• Molecular Weight: 376.42 g/mol
• Exact Mass: 376.15
• IUPAC Name: 3-(4-methylphenyl)-4-(3-nitrophenyl)-5-propyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
• SMILES: CCCN1C(=O)c2[nH]nc(-c3ccc(C)cc3)c2C1c1cccc([N+](=O)[O-])c1
• InChI: InChI=1S/C21H20N4O3/c1-3-11-24-20(15-5-4-6-16(12-15)25(27)28)17-18(22-23-19(17)21(24)26)14-9-7-13(2)8-10-14/h4-10,12,20H,3,11H2,1-2H3,(H,22,23)
• InChIKey: HUILHHCRHIZGPM-UHFFFAOYSA-N
• XLogP: 4.25
• TPSA: 92.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	376.42
LogP ≤ 5	4.25
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 3-(4-methylphenyl)-4-(3-nitrophenyl)-5-propyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?

The IUPAC name of 3-(4-methylphenyl)-4-(3-nitrophenyl)-5-propyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one (CID 43856270) is 3-(4-methylphenyl)-4-(3-nitrophenyl)-5-propyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one.

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

The canonical SMILES for 3-(4-methylphenyl)-4-(3-nitrophenyl)-5-propyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one is CCCN1C(=O)c2[nH]nc(-c3ccc(C)cc3)c2C1c1cccc([N+](=O)[O-])c1.

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

The InChIKey is HUILHHCRHIZGPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O3/c1-3-11-24-20(15-5-4-6-16(12-15)25(27)28)17-18(22-23-19(17)21(24)26)14-9-7-13(2)8-10-14/h4-10,12,20H,3,11H2,1-2H3,(H,22,23).

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

3-(4-methylphenyl)-4-(3-nitrophenyl)-5-propyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one has a molecular weight of 376.42 g/mol, XLogP of 4.25, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(4-methylphenyl)-4-(3-nitrophenyl)-5-propyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one is sourced from PubChem (CID 43856270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).