5-chloro-3-methyl-2-(1-methylpyrazol-4-yl)quinoline;methane;3-methyl-2-(1-methylpyrazol-4-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline

C₃₆H₄₄BClN₆O₂ — CID 158843707

About 5-chloro-3-methyl-2-(1-methylpyrazol-4-yl)quinoline;methane;3-methyl-2-(1-methylpyrazol-4-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline

5-chloro-3-methyl-2-(1-methylpyrazol-4-yl)quinoline;methane;3-methyl-2-(1-methylpyrazol-4-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline (PubChem CID 158843707) has the molecular formula C₃₆H₄₄BClN₆O₂ and a molecular weight of 639.05 g/mol. Its IUPAC name is 5-chloro-3-methyl-2-(1-methylpyrazol-4-yl)quinoline;methane;3-methyl-2-(1-methylpyrazol-4-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline.

Molecular Properties

• Compound Name: 5-chloro-3-methyl-2-(1-methylpyrazol-4-yl)quinoline;methane;3-methyl-2-(1-methylpyrazol-4-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline
• PubChem CID: 158843707
• Molecular Formula: C₃₆H₄₄BClN₆O₂
• Molecular Weight: 639.05 g/mol
• Exact Mass: 638.33
• IUPAC Name: 5-chloro-3-methyl-2-(1-methylpyrazol-4-yl)quinoline;methane;3-methyl-2-(1-methylpyrazol-4-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline
• SMILES: C.C.Cc1cc2c(B3OC(C)(C)C(C)(C)O3)cccc2nc1-c1cnn(C)c1.Cc1cc2c(Cl)cccc2nc1-c1cnn(C)c1
• InChI: InChI=1S/C20H24BN3O2.C14H12ClN3.2CH4/c1-13-10-15-16(21-25-19(2,3)20(4,5)26-21)8-7-9-17(15)23-18(13)14-11-22-24(6)12-14;1-9-6-11-12(15)4-3-5-13(11)17-14(9)10-7-16-18(2)8-10;;/h7-12H,1-6H3;3-8H,1-2H3;2*1H4
• InChIKey: IYOIINZLOCCHDV-UHFFFAOYSA-N
• XLogP: 8.11
• TPSA: 79.88 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	639.05
LogP ≤ 5	8.11
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-chloro-3-methyl-2-(1-methylpyrazol-4-yl)quinoline;methane;3-methyl-2-(1-methylpyrazol-4-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline?

The IUPAC name of 5-chloro-3-methyl-2-(1-methylpyrazol-4-yl)quinoline;methane;3-methyl-2-(1-methylpyrazol-4-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline (CID 158843707) is 5-chloro-3-methyl-2-(1-methylpyrazol-4-yl)quinoline;methane;3-methyl-2-(1-methylpyrazol-4-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline.

What is the SMILES notation for 5-chloro-3-methyl-2-(1-methylpyrazol-4-yl)quinoline;methane;3-methyl-2-(1-methylpyrazol-4-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline?

The canonical SMILES for 5-chloro-3-methyl-2-(1-methylpyrazol-4-yl)quinoline;methane;3-methyl-2-(1-methylpyrazol-4-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline is C.C.Cc1cc2c(B3OC(C)(C)C(C)(C)O3)cccc2nc1-c1cnn(C)c1.Cc1cc2c(Cl)cccc2nc1-c1cnn(C)c1.

What is the InChIKey of 5-chloro-3-methyl-2-(1-methylpyrazol-4-yl)quinoline;methane;3-methyl-2-(1-methylpyrazol-4-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline?

The InChIKey is IYOIINZLOCCHDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24BN3O2.C14H12ClN3.2CH4/c1-13-10-15-16(21-25-19(2,3)20(4,5)26-21)8-7-9-17(15)23-18(13)14-11-22-24(6)12-14;1-9-6-11-12(15)4-3-5-13(11)17-14(9)10-7-16-18(2)8-10;;/h7-12H,1-6H3;3-8H,1-2H3;2*1H4.

What are the key properties of 5-chloro-3-methyl-2-(1-methylpyrazol-4-yl)quinoline;methane;3-methyl-2-(1-methylpyrazol-4-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline?

5-chloro-3-methyl-2-(1-methylpyrazol-4-yl)quinoline;methane;3-methyl-2-(1-methylpyrazol-4-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline has a molecular weight of 639.05 g/mol, XLogP of 8.11, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-3-methyl-2-(1-methylpyrazol-4-yl)quinoline;methane;3-methyl-2-(1-methylpyrazol-4-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline is sourced from PubChem (CID 158843707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 158843707 — identifiers, structure, computed properties (public domain)

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