4-chloro-7-ethenyl-2-(3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)quinoline

C₁₈H₁₃ClN₄ — CID 129029224

About 4-chloro-7-ethenyl-2-(3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)quinoline

4-chloro-7-ethenyl-2-(3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)quinoline (PubChem CID 129029224) has the molecular formula C₁₈H₁₃ClN₄ and a molecular weight of 320.78 g/mol. Its IUPAC name is 4-chloro-7-ethenyl-2-(3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)quinoline.

Molecular Properties

• Compound Name: 4-chloro-7-ethenyl-2-(3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)quinoline
• PubChem CID: 129029224
• Molecular Formula: C₁₈H₁₃ClN₄
• Molecular Weight: 320.78 g/mol
• Exact Mass: 320.08
• IUPAC Name: 4-chloro-7-ethenyl-2-(3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)quinoline
• SMILES: C=Cc1ccc2c(Cl)cc(-c3cnc4n[nH]c(C)c4c3)nc2c1
• InChI: InChI=1S/C18H13ClN4/c1-3-11-4-5-13-15(19)8-16(21-17(13)6-11)12-7-14-10(2)22-23-18(14)20-9-12/h3-9H,1H2,2H3,(H,20,22,23)
• InChIKey: JNZJEEGZZBBZCV-UHFFFAOYSA-N
• XLogP: 4.78
• TPSA: 54.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	320.78
LogP ≤ 5	4.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 4-chloro-7-ethenyl-2-(3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)quinoline?

The IUPAC name of 4-chloro-7-ethenyl-2-(3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)quinoline (CID 129029224) is 4-chloro-7-ethenyl-2-(3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)quinoline.

What is the SMILES notation for 4-chloro-7-ethenyl-2-(3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)quinoline?

The canonical SMILES for 4-chloro-7-ethenyl-2-(3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)quinoline is C=Cc1ccc2c(Cl)cc(-c3cnc4n[nH]c(C)c4c3)nc2c1.

What is the InChIKey of 4-chloro-7-ethenyl-2-(3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)quinoline?

The InChIKey is JNZJEEGZZBBZCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13ClN4/c1-3-11-4-5-13-15(19)8-16(21-17(13)6-11)12-7-14-10(2)22-23-18(14)20-9-12/h3-9H,1H2,2H3,(H,20,22,23).

What are the key properties of 4-chloro-7-ethenyl-2-(3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)quinoline?

4-chloro-7-ethenyl-2-(3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)quinoline has a molecular weight of 320.78 g/mol, XLogP of 4.78, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-7-ethenyl-2-(3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)quinoline is sourced from PubChem (CID 129029224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 129029224 — identifiers, structure, computed properties (public domain)

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