5-bromo-4-methyl-2,3-dihydro-1H-quinoxaline;1-methyl-8-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinoline;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole

C33H45BBrN7O2 — CID 159493499

IUPAC5-bromo-4-methyl-2,3-dihydro-1H-quinoxaline;1-methyl-8-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinoline;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
SMILESCN1CCCc2cccc(-c3cnn(C)c3)c21.CN1CCNc2cccc(Br)c21.Cn1cc(B2OC(C)(C)C(C)(C)O2)cn1
InChIInChI=1S/C14H17N3.C10H17BN2O2.C9H11BrN2/c1-16-8-4-6-11-5-3-7-13(14(11)16)12-9-15-17(2)10-12;1-9(2)10(3,4)15-11(14-9)8-6-12-13(5)7-8;1-12-6-5-11-8-4-2-3-7(10)9(8)12/h3,5,7,9-10H,4,6,8H2,1-2H3;6-7H,1-5H3;2-4,11H,5-6H2,1H3
InChIKeyLYMHIKUNJOWYCX-UHFFFAOYSA-N
MW662.49 g/mol
LogP5.50
Rot. Bonds2

About 5-bromo-4-methyl-2,3-dihydro-1H-quinoxaline;1-methyl-8-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinoline;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole

5-bromo-4-methyl-2,3-dihydro-1H-quinoxaline;1-methyl-8-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinoline;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole (PubChem CID 159493499) has the molecular formula C33H45BBrN7O2 and a molecular weight of 662.49 g/mol. Its IUPAC name is 5-bromo-4-methyl-2,3-dihydro-1H-quinoxaline;1-methyl-8-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinoline;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole.

Molecular Properties

Compound Name5-bromo-4-methyl-2,3-dihydro-1H-quinoxaline;1-methyl-8-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinoline;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
PubChem CID159493499
Molecular FormulaC33H45BBrN7O2
Molecular Weight662.49 g/mol
Exact Mass661.29
IUPAC Name5-bromo-4-methyl-2,3-dihydro-1H-quinoxaline;1-methyl-8-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinoline;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
SMILESCN1CCCc2cccc(-c3cnn(C)c3)c21.CN1CCNc2cccc(Br)c21.Cn1cc(B2OC(C)(C)C(C)(C)O2)cn1
InChIInChI=1S/C14H17N3.C10H17BN2O2.C9H11BrN2/c1-16-8-4-6-11-5-3-7-13(14(11)16)12-9-15-17(2)10-12;1-9(2)10(3,4)15-11(14-9)8-6-12-13(5)7-8;1-12-6-5-11-8-4-2-3-7(10)9(8)12/h3,5,7,9-10H,4,6,8H2,1-2H3;6-7H,1-5H3;2-4,11H,5-6H2,1H3
InChIKeyLYMHIKUNJOWYCX-UHFFFAOYSA-N
XLogP5.50
TPSA72.61 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500662.49
LogP ≤ 55.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 5-bromo-4-methyl-2,3-dihydro-1H-quinoxaline;1-methyl-8-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinoline;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole with MolForge

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Related Compounds

3-Bromoaniline;3-(1-methylpyrazol-4-yl)aniline;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
CID 159118213
4-Benzyl-6-bromo-1,3-dihydroquinoxalin-2-one;4-benzyl-6-(2-methylpyrazol-3-yl)-1,3-dihydroquinoxalin-2-one;1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
CID 159511746
3-Bromoaniline;methane;3-(1-methylpyrazol-4-yl)aniline;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
CID 160108964
6-Bromo-1,2,3,4-tetrahydroquinoline;methane;6-(1-methylpyrazol-4-yl)-1,2,3,4-tetrahydroquinoline;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
CID 165103615

Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-methyl-2,3-dihydro-1H-quinoxaline;1-methyl-8-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinoline;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole?
The IUPAC name of 5-bromo-4-methyl-2,3-dihydro-1H-quinoxaline;1-methyl-8-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinoline;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole (CID 159493499) is 5-bromo-4-methyl-2,3-dihydro-1H-quinoxaline;1-methyl-8-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinoline;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole.
What is the SMILES notation for 5-bromo-4-methyl-2,3-dihydro-1H-quinoxaline;1-methyl-8-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinoline;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole?
The canonical SMILES for 5-bromo-4-methyl-2,3-dihydro-1H-quinoxaline;1-methyl-8-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinoline;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole is CN1CCCc2cccc(-c3cnn(C)c3)c21.CN1CCNc2cccc(Br)c21.Cn1cc(B2OC(C)(C)C(C)(C)O2)cn1.
What is the InChIKey of 5-bromo-4-methyl-2,3-dihydro-1H-quinoxaline;1-methyl-8-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinoline;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole?
The InChIKey is LYMHIKUNJOWYCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3.C10H17BN2O2.C9H11BrN2/c1-16-8-4-6-11-5-3-7-13(14(11)16)12-9-15-17(2)10-12;1-9(2)10(3,4)15-11(14-9)8-6-12-13(5)7-8;1-12-6-5-11-8-4-2-3-7(10)9(8)12/h3,5,7,9-10H,4,6,8H2,1-2H3;6-7H,1-5H3;2-4,11H,5-6H2,1H3.
What are the key properties of 5-bromo-4-methyl-2,3-dihydro-1H-quinoxaline;1-methyl-8-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinoline;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole?
5-bromo-4-methyl-2,3-dihydro-1H-quinoxaline;1-methyl-8-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinoline;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole has a molecular weight of 662.49 g/mol, XLogP of 5.50, 2 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-methyl-2,3-dihydro-1H-quinoxaline;1-methyl-8-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinoline;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole is sourced from PubChem (CID 159493499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).