5-(1-benzofuran-2-carbonyl)-4-isocyano-3-phenyl-2-(5-phenyl-1H-pyrazol-3-yl)-3H-pyrazole-4-carbonitrile

C29H18N6O2 — CID 58838930

About 5-(1-benzofuran-2-carbonyl)-4-isocyano-3-phenyl-2-(5-phenyl-1H-pyrazol-3-yl)-3H-pyrazole-4-carbonitrile

5-(1-benzofuran-2-carbonyl)-4-isocyano-3-phenyl-2-(5-phenyl-1H-pyrazol-3-yl)-3H-pyrazole-4-carbonitrile (PubChem CID 58838930) has the molecular formula C29H18N6O2 and a molecular weight of 482.50 g/mol. Its IUPAC name is 5-(1-benzofuran-2-carbonyl)-4-isocyano-3-phenyl-2-(5-phenyl-1H-pyrazol-3-yl)-3H-pyrazole-4-carbonitrile.

Molecular Properties

• Compound Name: 5-(1-benzofuran-2-carbonyl)-4-isocyano-3-phenyl-2-(5-phenyl-1H-pyrazol-3-yl)-3H-pyrazole-4-carbonitrile
• PubChem CID: 58838930
• Molecular Formula: C29H18N6O2
• Molecular Weight: 482.50 g/mol
• Exact Mass: 482.15
• IUPAC Name: 5-(1-benzofuran-2-carbonyl)-4-isocyano-3-phenyl-2-(5-phenyl-1H-pyrazol-3-yl)-3H-pyrazole-4-carbonitrile
• SMILES: [C-]#[N+]C1(C#N)C(C(=O)c2cc3ccccc3o2)=NN(c2cc(-c3ccccc3)[nH]n2)C1c1ccccc1
• InChI: InChI=1S/C29H18N6O2/c1-31-29(18-30)27(26(36)24-16-21-14-8-9-15-23(21)37-24)34-35(28(29)20-12-6-3-7-13-20)25-17-22(32-33-25)19-10-4-2-5-11-19/h2-17,28H,(H,32,33)
• InChIKey: GJWMUKIISBCXKD-UHFFFAOYSA-N
• XLogP: 5.80
• TPSA: 102.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	482.50
LogP ≤ 5	5.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-(1-benzofuran-2-carbonyl)-4-isocyano-3-phenyl-2-(5-phenyl-1H-pyrazol-3-yl)-3H-pyrazole-4-carbonitrile?

The IUPAC name of 5-(1-benzofuran-2-carbonyl)-4-isocyano-3-phenyl-2-(5-phenyl-1H-pyrazol-3-yl)-3H-pyrazole-4-carbonitrile (CID 58838930) is 5-(1-benzofuran-2-carbonyl)-4-isocyano-3-phenyl-2-(5-phenyl-1H-pyrazol-3-yl)-3H-pyrazole-4-carbonitrile.

What is the SMILES notation for 5-(1-benzofuran-2-carbonyl)-4-isocyano-3-phenyl-2-(5-phenyl-1H-pyrazol-3-yl)-3H-pyrazole-4-carbonitrile?

The canonical SMILES for 5-(1-benzofuran-2-carbonyl)-4-isocyano-3-phenyl-2-(5-phenyl-1H-pyrazol-3-yl)-3H-pyrazole-4-carbonitrile is [C-]#[N+]C1(C#N)C(C(=O)c2cc3ccccc3o2)=NN(c2cc(-c3ccccc3)[nH]n2)C1c1ccccc1.

What is the InChIKey of 5-(1-benzofuran-2-carbonyl)-4-isocyano-3-phenyl-2-(5-phenyl-1H-pyrazol-3-yl)-3H-pyrazole-4-carbonitrile?

The InChIKey is GJWMUKIISBCXKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H18N6O2/c1-31-29(18-30)27(26(36)24-16-21-14-8-9-15-23(21)37-24)34-35(28(29)20-12-6-3-7-13-20)25-17-22(32-33-25)19-10-4-2-5-11-19/h2-17,28H,(H,32,33).

What are the key properties of 5-(1-benzofuran-2-carbonyl)-4-isocyano-3-phenyl-2-(5-phenyl-1H-pyrazol-3-yl)-3H-pyrazole-4-carbonitrile?

5-(1-benzofuran-2-carbonyl)-4-isocyano-3-phenyl-2-(5-phenyl-1H-pyrazol-3-yl)-3H-pyrazole-4-carbonitrile has a molecular weight of 482.50 g/mol, XLogP of 5.80, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(1-benzofuran-2-carbonyl)-4-isocyano-3-phenyl-2-(5-phenyl-1H-pyrazol-3-yl)-3H-pyrazole-4-carbonitrile is sourced from PubChem (CID 58838930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).