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

C24H19N5O3 — CID 43856241

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

3-(4-methylphenyl)-4-(4-nitrophenyl)-5-(pyridin-4-ylmethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one (PubChem CID 43856241) has the molecular formula C24H19N5O3 and a molecular weight of 425.45 g/mol. Its IUPAC name is 3-(4-methylphenyl)-4-(4-nitrophenyl)-5-(pyridin-4-ylmethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one.

Molecular Properties

• Compound Name: 3-(4-methylphenyl)-4-(4-nitrophenyl)-5-(pyridin-4-ylmethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
• PubChem CID: 43856241
• Molecular Formula: C24H19N5O3
• Molecular Weight: 425.45 g/mol
• Exact Mass: 425.15
• IUPAC Name: 3-(4-methylphenyl)-4-(4-nitrophenyl)-5-(pyridin-4-ylmethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
• SMILES: Cc1ccc(-c2n[nH]c3c2C(c2ccc([N+](=O)[O-])cc2)N(Cc2ccncc2)C3=O)cc1
• InChI: InChI=1S/C24H19N5O3/c1-15-2-4-17(5-3-15)21-20-22(27-26-21)24(30)28(14-16-10-12-25-13-11-16)23(20)18-6-8-19(9-7-18)29(31)32/h2-13,23H,14H2,1H3,(H,26,27)
• InChIKey: MNVIMMQYADOSDQ-UHFFFAOYSA-N
• XLogP: 4.43
• TPSA: 105.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	425.45
LogP ≤ 5	4.43
H-Bond Donors ≤ 5	1
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-(4-methylphenyl)-4-(4-nitrophenyl)-5-(pyridin-4-ylmethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?

The IUPAC name of 3-(4-methylphenyl)-4-(4-nitrophenyl)-5-(pyridin-4-ylmethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one (CID 43856241) is 3-(4-methylphenyl)-4-(4-nitrophenyl)-5-(pyridin-4-ylmethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one.

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

The canonical SMILES for 3-(4-methylphenyl)-4-(4-nitrophenyl)-5-(pyridin-4-ylmethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one is Cc1ccc(-c2n[nH]c3c2C(c2ccc([N+](=O)[O-])cc2)N(Cc2ccncc2)C3=O)cc1.

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

The InChIKey is MNVIMMQYADOSDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19N5O3/c1-15-2-4-17(5-3-15)21-20-22(27-26-21)24(30)28(14-16-10-12-25-13-11-16)23(20)18-6-8-19(9-7-18)29(31)32/h2-13,23H,14H2,1H3,(H,26,27).

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

3-(4-methylphenyl)-4-(4-nitrophenyl)-5-(pyridin-4-ylmethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one has a molecular weight of 425.45 g/mol, XLogP of 4.43, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(4-methylphenyl)-4-(4-nitrophenyl)-5-(pyridin-4-ylmethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one is sourced from PubChem (CID 43856241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).