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

C23H18N4O4 — CID 43856234

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

5-(furan-2-ylmethyl)-3-(4-methylphenyl)-4-(4-nitrophenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one (PubChem CID 43856234) has the molecular formula C23H18N4O4 and a molecular weight of 414.42 g/mol. Its IUPAC name is 5-(furan-2-ylmethyl)-3-(4-methylphenyl)-4-(4-nitrophenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one.

Molecular Properties

• Compound Name: 5-(furan-2-ylmethyl)-3-(4-methylphenyl)-4-(4-nitrophenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
• PubChem CID: 43856234
• Molecular Formula: C23H18N4O4
• Molecular Weight: 414.42 g/mol
• Exact Mass: 414.13
• IUPAC Name: 5-(furan-2-ylmethyl)-3-(4-methylphenyl)-4-(4-nitrophenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
• SMILES: Cc1ccc(-c2n[nH]c3c2C(c2ccc([N+](=O)[O-])cc2)N(Cc2ccco2)C3=O)cc1
• InChI: InChI=1S/C23H18N4O4/c1-14-4-6-15(7-5-14)20-19-21(25-24-20)23(28)26(13-18-3-2-12-31-18)22(19)16-8-10-17(11-9-16)27(29)30/h2-12,22H,13H2,1H3,(H,24,25)
• InChIKey: SBXALRIUVJJALY-UHFFFAOYSA-N
• XLogP: 4.63
• TPSA: 105.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	414.42
LogP ≤ 5	4.63
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 5-(furan-2-ylmethyl)-3-(4-methylphenyl)-4-(4-nitrophenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?

The IUPAC name of 5-(furan-2-ylmethyl)-3-(4-methylphenyl)-4-(4-nitrophenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one (CID 43856234) is 5-(furan-2-ylmethyl)-3-(4-methylphenyl)-4-(4-nitrophenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one.

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

The canonical SMILES for 5-(furan-2-ylmethyl)-3-(4-methylphenyl)-4-(4-nitrophenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one is Cc1ccc(-c2n[nH]c3c2C(c2ccc([N+](=O)[O-])cc2)N(Cc2ccco2)C3=O)cc1.

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

The InChIKey is SBXALRIUVJJALY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18N4O4/c1-14-4-6-15(7-5-14)20-19-21(25-24-20)23(28)26(13-18-3-2-12-31-18)22(19)16-8-10-17(11-9-16)27(29)30/h2-12,22H,13H2,1H3,(H,24,25).

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

5-(furan-2-ylmethyl)-3-(4-methylphenyl)-4-(4-nitrophenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one has a molecular weight of 414.42 g/mol, XLogP of 4.63, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(furan-2-ylmethyl)-3-(4-methylphenyl)-4-(4-nitrophenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one is sourced from PubChem (CID 43856234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).