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

C32H32BCl3N6O2 — CID 161266839

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

4-chloro-2-(1-methylpyrazol-4-yl)quinoline;2,4-dichloroquinoline;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole (PubChem CID 161266839) has the molecular formula C32H32BCl3N6O2 and a molecular weight of 649.82 g/mol. Its IUPAC name is 4-chloro-2-(1-methylpyrazol-4-yl)quinoline;2,4-dichloroquinoline;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole.

Molecular Properties

• Compound Name: 4-chloro-2-(1-methylpyrazol-4-yl)quinoline;2,4-dichloroquinoline;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
• PubChem CID: 161266839
• Molecular Formula: C32H32BCl3N6O2
• Molecular Weight: 649.82 g/mol
• Exact Mass: 648.17
• IUPAC Name: 4-chloro-2-(1-methylpyrazol-4-yl)quinoline;2,4-dichloroquinoline;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
• SMILES: Clc1cc(Cl)c2ccccc2n1.Cn1cc(-c2cc(Cl)c3ccccc3n2)cn1.Cn1cc(B2OC(C)(C)C(C)(C)O2)cn1
• InChI: InChI=1S/C13H10ClN3.C10H17BN2O2.C9H5Cl2N/c1-17-8-9(7-15-17)13-6-11(14)10-4-2-3-5-12(10)16-13;1-9(2)10(3,4)15-11(14-9)8-6-12-13(5)7-8;10-7-5-9(11)12-8-4-2-1-3-6(7)8/h2-8H,1H3;6-7H,1-5H3;1-5H
• InChIKey: VDHKPNCJUISEJI-UHFFFAOYSA-N
• XLogP: 7.55
• TPSA: 79.88 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 2
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	649.82
LogP ≤ 5	7.55
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 4-chloro-2-(1-methylpyrazol-4-yl)quinoline;2,4-dichloroquinoline;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole (CID 161266839) is 4-chloro-2-(1-methylpyrazol-4-yl)quinoline;2,4-dichloroquinoline;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole.

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

The canonical SMILES for 4-chloro-2-(1-methylpyrazol-4-yl)quinoline;2,4-dichloroquinoline;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole is Clc1cc(Cl)c2ccccc2n1.Cn1cc(-c2cc(Cl)c3ccccc3n2)cn1.Cn1cc(B2OC(C)(C)C(C)(C)O2)cn1.

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

The InChIKey is VDHKPNCJUISEJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10ClN3.C10H17BN2O2.C9H5Cl2N/c1-17-8-9(7-15-17)13-6-11(14)10-4-2-3-5-12(10)16-13;1-9(2)10(3,4)15-11(14-9)8-6-12-13(5)7-8;10-7-5-9(11)12-8-4-2-1-3-6(7)8/h2-8H,1H3;6-7H,1-5H3;1-5H.

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

4-chloro-2-(1-methylpyrazol-4-yl)quinoline;2,4-dichloroquinoline;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole has a molecular weight of 649.82 g/mol, XLogP of 7.55, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-2-(1-methylpyrazol-4-yl)quinoline;2,4-dichloroquinoline;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole is sourced from PubChem (CID 161266839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).