3-(4-methylphenyl)-4-(3-nitrophenyl)-4,5-dihydro-1H-pyrrolo[3,4-d]pyrazol-6-one

C18H14N4O3 — CID 46253326

About 3-(4-methylphenyl)-4-(3-nitrophenyl)-4,5-dihydro-1H-pyrrolo[3,4-d]pyrazol-6-one

3-(4-methylphenyl)-4-(3-nitrophenyl)-4,5-dihydro-1H-pyrrolo[3,4-d]pyrazol-6-one (PubChem CID 46253326) has the molecular formula C18H14N4O3 and a molecular weight of 334.34 g/mol. Its IUPAC name is 3-(4-methylphenyl)-4-(3-nitrophenyl)-4,5-dihydro-1H-pyrrolo[3,4-d]pyrazol-6-one.

Molecular Properties

• Compound Name: 3-(4-methylphenyl)-4-(3-nitrophenyl)-4,5-dihydro-1H-pyrrolo[3,4-d]pyrazol-6-one
• PubChem CID: 46253326
• Molecular Formula: C18H14N4O3
• Molecular Weight: 334.34 g/mol
• Exact Mass: 334.11
• IUPAC Name: 3-(4-methylphenyl)-4-(3-nitrophenyl)-4,5-dihydro-1H-pyrrolo[3,4-d]pyrazol-6-one
• SMILES: Cc1ccc(-c2n[nH]c3c2C(c2cccc([N+](=O)[O-])c2)NC3=O)cc1
• InChI: InChI=1S/C18H14N4O3/c1-10-5-7-11(8-6-10)16-14-15(19-18(23)17(14)21-20-16)12-3-2-4-13(9-12)22(24)25/h2-9,15H,1H3,(H,19,23)(H,20,21)
• InChIKey: CADHVGATJJKZED-UHFFFAOYSA-N
• XLogP: 3.13
• TPSA: 100.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	334.34
LogP ≤ 5	3.13
H-Bond Donors ≤ 5	2
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)-4,5-dihydro-1H-pyrrolo[3,4-d]pyrazol-6-one?

The IUPAC name of 3-(4-methylphenyl)-4-(3-nitrophenyl)-4,5-dihydro-1H-pyrrolo[3,4-d]pyrazol-6-one (CID 46253326) is 3-(4-methylphenyl)-4-(3-nitrophenyl)-4,5-dihydro-1H-pyrrolo[3,4-d]pyrazol-6-one.

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

The canonical SMILES for 3-(4-methylphenyl)-4-(3-nitrophenyl)-4,5-dihydro-1H-pyrrolo[3,4-d]pyrazol-6-one is Cc1ccc(-c2n[nH]c3c2C(c2cccc([N+](=O)[O-])c2)NC3=O)cc1.

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

The InChIKey is CADHVGATJJKZED-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N4O3/c1-10-5-7-11(8-6-10)16-14-15(19-18(23)17(14)21-20-16)12-3-2-4-13(9-12)22(24)25/h2-9,15H,1H3,(H,19,23)(H,20,21).

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

3-(4-methylphenyl)-4-(3-nitrophenyl)-4,5-dihydro-1H-pyrrolo[3,4-d]pyrazol-6-one has a molecular weight of 334.34 g/mol, XLogP of 3.13, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(4-methylphenyl)-4-(3-nitrophenyl)-4,5-dihydro-1H-pyrrolo[3,4-d]pyrazol-6-one is sourced from PubChem (CID 46253326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).