2-[3-[hydroxy-(3-nitrophenyl)methyl]phenyl]-1-[2-(3-isocyanophenyl)-5-methylpyrazol-3-yl]ethanone

C26H20N4O4 — CID 158617615

About 2-[3-[hydroxy-(3-nitrophenyl)methyl]phenyl]-1-[2-(3-isocyanophenyl)-5-methylpyrazol-3-yl]ethanone

2-[3-[hydroxy-(3-nitrophenyl)methyl]phenyl]-1-[2-(3-isocyanophenyl)-5-methylpyrazol-3-yl]ethanone (PubChem CID 158617615) has the molecular formula C26H20N4O4 and a molecular weight of 452.47 g/mol. Its IUPAC name is 2-[3-[hydroxy-(3-nitrophenyl)methyl]phenyl]-1-[2-(3-isocyanophenyl)-5-methylpyrazol-3-yl]ethanone.

Molecular Properties

• Compound Name: 2-[3-[hydroxy-(3-nitrophenyl)methyl]phenyl]-1-[2-(3-isocyanophenyl)-5-methylpyrazol-3-yl]ethanone
• PubChem CID: 158617615
• Molecular Formula: C26H20N4O4
• Molecular Weight: 452.47 g/mol
• Exact Mass: 452.15
• IUPAC Name: 2-[3-[hydroxy-(3-nitrophenyl)methyl]phenyl]-1-[2-(3-isocyanophenyl)-5-methylpyrazol-3-yl]ethanone
• SMILES: [C-]#[N+]c1cccc(-n2nc(C)cc2C(=O)Cc2cccc(C(O)c3cccc([N+](=O)[O-])c3)c2)c1
• InChI: InChI=1S/C26H20N4O4/c1-17-12-24(29(28-17)22-10-5-9-21(16-22)27-2)25(31)14-18-6-3-7-19(13-18)26(32)20-8-4-11-23(15-20)30(33)34/h3-13,15-16,26,32H,14H2,1H3
• InChIKey: QVKFMXKBTMRENC-UHFFFAOYSA-N
• XLogP: 5.15
• TPSA: 102.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	452.47
LogP ≤ 5	5.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'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 2-[3-[hydroxy-(3-nitrophenyl)methyl]phenyl]-1-[2-(3-isocyanophenyl)-5-methylpyrazol-3-yl]ethanone?

The IUPAC name of 2-[3-[hydroxy-(3-nitrophenyl)methyl]phenyl]-1-[2-(3-isocyanophenyl)-5-methylpyrazol-3-yl]ethanone (CID 158617615) is 2-[3-[hydroxy-(3-nitrophenyl)methyl]phenyl]-1-[2-(3-isocyanophenyl)-5-methylpyrazol-3-yl]ethanone.

What is the SMILES notation for 2-[3-[hydroxy-(3-nitrophenyl)methyl]phenyl]-1-[2-(3-isocyanophenyl)-5-methylpyrazol-3-yl]ethanone?

The canonical SMILES for 2-[3-[hydroxy-(3-nitrophenyl)methyl]phenyl]-1-[2-(3-isocyanophenyl)-5-methylpyrazol-3-yl]ethanone is [C-]#[N+]c1cccc(-n2nc(C)cc2C(=O)Cc2cccc(C(O)c3cccc([N+](=O)[O-])c3)c2)c1.

What is the InChIKey of 2-[3-[hydroxy-(3-nitrophenyl)methyl]phenyl]-1-[2-(3-isocyanophenyl)-5-methylpyrazol-3-yl]ethanone?

The InChIKey is QVKFMXKBTMRENC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20N4O4/c1-17-12-24(29(28-17)22-10-5-9-21(16-22)27-2)25(31)14-18-6-3-7-19(13-18)26(32)20-8-4-11-23(15-20)30(33)34/h3-13,15-16,26,32H,14H2,1H3.

What are the key properties of 2-[3-[hydroxy-(3-nitrophenyl)methyl]phenyl]-1-[2-(3-isocyanophenyl)-5-methylpyrazol-3-yl]ethanone?

2-[3-[hydroxy-(3-nitrophenyl)methyl]phenyl]-1-[2-(3-isocyanophenyl)-5-methylpyrazol-3-yl]ethanone has a molecular weight of 452.47 g/mol, XLogP of 5.15, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[hydroxy-(3-nitrophenyl)methyl]phenyl]-1-[2-(3-isocyanophenyl)-5-methylpyrazol-3-yl]ethanone is sourced from PubChem (CID 158617615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).