2-bromo-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

C33H46BBrN6O2 — CID 167629914

IUPAC2-bromo-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
SMILESBrc1ccc2c(n1)CCCC2.C.Cn1cc(-c2ccc3c(n2)CCCC3)cn1.Cn1cc(B2OC(C)(C)C(C)(C)O2)cn1
InChIInChI=1S/C13H15N3.C10H17BN2O2.C9H10BrN.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
InChIKeyNQHLVSSNTXYPSY-UHFFFAOYSA-N
MW649.49 g/mol
LogP6.44
Rot. Bonds2

About 2-bromo-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-bromo-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 167629914) has the molecular formula C33H46BBrN6O2 and a molecular weight of 649.49 g/mol. Its IUPAC name is 2-bromo-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 Name2-bromo-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 CID167629914
Molecular FormulaC33H46BBrN6O2
Molecular Weight649.49 g/mol
Exact Mass648.30
IUPAC Name2-bromo-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
SMILESBrc1ccc2c(n1)CCCC2.C.Cn1cc(-c2ccc3c(n2)CCCC3)cn1.Cn1cc(B2OC(C)(C)C(C)(C)O2)cn1
InChIInChI=1S/C13H15N3.C10H17BN2O2.C9H10BrN.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
InChIKeyNQHLVSSNTXYPSY-UHFFFAOYSA-N
XLogP6.44
TPSA79.88 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500649.49
LogP ≤ 56.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-bromo-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 with MolForge

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Related Compounds

2-Bromo-6-(trifluoromethyl)pyridine;2-(1-pyridin-3-ylpyrazol-4-yl)-6-(trifluoromethyl)pyridine;3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]pyridine
CID 157286556
2-Bromo-6-(trifluoromethyl)pyridine;3-fluoro-5-[3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]pyridine;2-[1-(5-fluoro-3-pyridinyl)-3-methylpyrazol-4-yl]-6-(trifluoromethyl)pyridine
CID 159552728
4-(2-(6-Bromopyridin-2-yl)-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl)quinoline
CID 10200446
4-(2-pyridin-2-yl-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl)-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline
CID 57602425
2-bromo-4-[3-(6-methylpyridin-2-yl)-1-trityl-1H-pyrazol-4-yl]pyridine
CID 58612161
4-(2-pyridin-2-yl-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl)-7-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]quinoline
CID 69065152
1-(4-(7-Bromo-1,6-naphthyridin-2-yl)-1H-pyrazol-1-yl)-2-methylpropan-2-ol
CID 89995585
2-(1-Methylpyrazol-4-yl)-5-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]pyridine
CID 90182392
3-(1-Methylpyrazol-4-yl)-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoquinoline
CID 140816131
2-bromo-4-(2-pyridin-2-yl-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl)quinoline
CID 141058354
2-bromopyridine;2-[1-[[(1E,6Z)-cycloocta-1,3,4,6-tetraen-1-yl]-diphenylmethyl]-5-methylpyrazol-3-yl]-6-methylpyridine
CID 142862856
3-[[4-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]methyl]-1,5-naphthyridine
CID 152510571

Frequently Asked Questions

What is the IUPAC name of 2-bromo-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-bromo-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 167629914) is 2-bromo-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-bromo-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-bromo-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 Brc1ccc2c(n1)CCCC2.C.Cn1cc(-c2ccc3c(n2)CCCC3)cn1.Cn1cc(B2OC(C)(C)C(C)(C)O2)cn1.
What is the InChIKey of 2-bromo-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 NQHLVSSNTXYPSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3.C10H17BN2O2.C9H10BrN.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-bromo-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-bromo-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 649.49 g/mol, XLogP of 6.44, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-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 167629914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).