5-chloro-3-isocyano-2-(1-methylpyrazol-4-yl)quinoline

C₁₄H₉ClN₄ — CID 153436811

About 5-chloro-3-isocyano-2-(1-methylpyrazol-4-yl)quinoline

5-chloro-3-isocyano-2-(1-methylpyrazol-4-yl)quinoline (PubChem CID 153436811) has the molecular formula C₁₄H₉ClN₄ and a molecular weight of 268.71 g/mol. Its IUPAC name is 5-chloro-3-isocyano-2-(1-methylpyrazol-4-yl)quinoline.

Molecular Properties

• Compound Name: 5-chloro-3-isocyano-2-(1-methylpyrazol-4-yl)quinoline
• PubChem CID: 153436811
• Molecular Formula: C₁₄H₉ClN₄
• Molecular Weight: 268.71 g/mol
• Exact Mass: 268.05
• IUPAC Name: 5-chloro-3-isocyano-2-(1-methylpyrazol-4-yl)quinoline
• SMILES: [C-]#[N+]c1cc2c(Cl)cccc2nc1-c1cnn(C)c1
• InChI: InChI=1S/C14H9ClN4/c1-16-13-6-10-11(15)4-3-5-12(10)18-14(13)9-7-17-19(2)8-9/h3-8H,2H3
• InChIKey: COPBBSRYBZKRGN-UHFFFAOYSA-N
• XLogP: 3.84
• TPSA: 35.07 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 1
• Heavy Atoms: 19
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	268.71
LogP ≤ 5	3.84
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-chloro-3-isocyano-2-(1-methylpyrazol-4-yl)quinoline?

The IUPAC name of 5-chloro-3-isocyano-2-(1-methylpyrazol-4-yl)quinoline (CID 153436811) is 5-chloro-3-isocyano-2-(1-methylpyrazol-4-yl)quinoline.

What is the SMILES notation for 5-chloro-3-isocyano-2-(1-methylpyrazol-4-yl)quinoline?

The canonical SMILES for 5-chloro-3-isocyano-2-(1-methylpyrazol-4-yl)quinoline is [C-]#[N+]c1cc2c(Cl)cccc2nc1-c1cnn(C)c1.

What is the InChIKey of 5-chloro-3-isocyano-2-(1-methylpyrazol-4-yl)quinoline?

The InChIKey is COPBBSRYBZKRGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9ClN4/c1-16-13-6-10-11(15)4-3-5-12(10)18-14(13)9-7-17-19(2)8-9/h3-8H,2H3.

What are the key properties of 5-chloro-3-isocyano-2-(1-methylpyrazol-4-yl)quinoline?

5-chloro-3-isocyano-2-(1-methylpyrazol-4-yl)quinoline has a molecular weight of 268.71 g/mol, XLogP of 3.84, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-3-isocyano-2-(1-methylpyrazol-4-yl)quinoline is sourced from PubChem (CID 153436811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 153436811 — identifiers, structure, computed properties (public domain)

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