2-chloro-5,6,7,8-tetrahydroquinoline;methane;2-(1-methylpyrazol-4-yl)-5,6,7,8-tetrahydroquinoline;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole

C33H46BClN6O2 — CID 167668852

About 2-chloro-5,6,7,8-tetrahydroquinoline;methane;2-(1-methylpyrazol-4-yl)-5,6,7,8-tetrahydroquinoline;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole

2-chloro-5,6,7,8-tetrahydroquinoline;methane;2-(1-methylpyrazol-4-yl)-5,6,7,8-tetrahydroquinoline;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole (PubChem CID 167668852) has the molecular formula C33H46BClN6O2 and a molecular weight of 605.04 g/mol. Its IUPAC name is 2-chloro-5,6,7,8-tetrahydroquinoline;methane;2-(1-methylpyrazol-4-yl)-5,6,7,8-tetrahydroquinoline;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole.

Molecular Properties

• Compound Name: 2-chloro-5,6,7,8-tetrahydroquinoline;methane;2-(1-methylpyrazol-4-yl)-5,6,7,8-tetrahydroquinoline;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
• PubChem CID: 167668852
• Molecular Formula: C33H46BClN6O2
• Molecular Weight: 605.04 g/mol
• Exact Mass: 604.35
• IUPAC Name: 2-chloro-5,6,7,8-tetrahydroquinoline;methane;2-(1-methylpyrazol-4-yl)-5,6,7,8-tetrahydroquinoline;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
• SMILES: C.Clc1ccc2c(n1)CCCC2.Cn1cc(-c2ccc3c(n2)CCCC3)cn1.Cn1cc(B2OC(C)(C)C(C)(C)O2)cn1
• InChI: InChI=1S/C13H15N3.C10H17BN2O2.C9H10ClN.CH4/c1-16-9-11(8-14-16)13-7-6-10-4-2-3-5-12(10)15-13;1-9(2)10(3,4)15-11(14-9)8-6-12-13(5)7-8;10-9-6-5-7-3-1-2-4-8(7)11-9;/h6-9H,2-5H2,1H3;6-7H,1-5H3;5-6H,1-4H2;1H4
• InChIKey: TUNGMIWBMUFLKQ-UHFFFAOYSA-N
• XLogP: 6.33
• TPSA: 79.88 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 2
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	605.04
LogP ≤ 5	6.33
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 2-chloro-5,6,7,8-tetrahydroquinoline;methane;2-(1-methylpyrazol-4-yl)-5,6,7,8-tetrahydroquinoline;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole?

The IUPAC name of 2-chloro-5,6,7,8-tetrahydroquinoline;methane;2-(1-methylpyrazol-4-yl)-5,6,7,8-tetrahydroquinoline;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole (CID 167668852) is 2-chloro-5,6,7,8-tetrahydroquinoline;methane;2-(1-methylpyrazol-4-yl)-5,6,7,8-tetrahydroquinoline;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole.

What is the SMILES notation for 2-chloro-5,6,7,8-tetrahydroquinoline;methane;2-(1-methylpyrazol-4-yl)-5,6,7,8-tetrahydroquinoline;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole?

The canonical SMILES for 2-chloro-5,6,7,8-tetrahydroquinoline;methane;2-(1-methylpyrazol-4-yl)-5,6,7,8-tetrahydroquinoline;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole is C.Clc1ccc2c(n1)CCCC2.Cn1cc(-c2ccc3c(n2)CCCC3)cn1.Cn1cc(B2OC(C)(C)C(C)(C)O2)cn1.

What is the InChIKey of 2-chloro-5,6,7,8-tetrahydroquinoline;methane;2-(1-methylpyrazol-4-yl)-5,6,7,8-tetrahydroquinoline;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole?

The InChIKey is TUNGMIWBMUFLKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3.C10H17BN2O2.C9H10ClN.CH4/c1-16-9-11(8-14-16)13-7-6-10-4-2-3-5-12(10)15-13;1-9(2)10(3,4)15-11(14-9)8-6-12-13(5)7-8;10-9-6-5-7-3-1-2-4-8(7)11-9;/h6-9H,2-5H2,1H3;6-7H,1-5H3;5-6H,1-4H2;1H4.

What are the key properties of 2-chloro-5,6,7,8-tetrahydroquinoline;methane;2-(1-methylpyrazol-4-yl)-5,6,7,8-tetrahydroquinoline;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole?

2-chloro-5,6,7,8-tetrahydroquinoline;methane;2-(1-methylpyrazol-4-yl)-5,6,7,8-tetrahydroquinoline;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole has a molecular weight of 605.04 g/mol, XLogP of 6.33, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-5,6,7,8-tetrahydroquinoline;methane;2-(1-methylpyrazol-4-yl)-5,6,7,8-tetrahydroquinoline;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole is sourced from PubChem (CID 167668852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).