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

C44H48BBrN8O4 — CID 159511746

IUPAC4-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
SMILESCn1nccc1-c1ccc2c(c1)N(Cc1ccccc1)CC(=O)N2.Cn1nccc1B1OC(C)(C)C(C)(C)O1.O=C1CN(Cc2ccccc2)c2cc(Br)ccc2N1
InChIInChI=1S/C19H18N4O.C15H13BrN2O.C10H17BN2O2/c1-22-17(9-10-20-22)15-7-8-16-18(11-15)23(13-19(24)21-16)12-14-5-3-2-4-6-14;16-12-6-7-13-14(8-12)18(10-15(19)17-13)9-11-4-2-1-3-5-11;1-9(2)10(3,4)15-11(14-9)8-6-7-12-13(8)5/h2-11H,12-13H2,1H3,(H,21,24);1-8H,9-10H2,(H,17,19);6-7H,1-5H3
InChIKeyMAROGULVEUCBCM-UHFFFAOYSA-N
MW843.64 g/mol
LogP7.17
Rot. Bonds6

About 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

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 (PubChem CID 159511746) has the molecular formula C44H48BBrN8O4 and a molecular weight of 843.64 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-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
PubChem CID159511746
Molecular FormulaC44H48BBrN8O4
Molecular Weight843.64 g/mol
Exact Mass842.31
IUPAC Name4-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
SMILESCn1nccc1-c1ccc2c(c1)N(Cc1ccccc1)CC(=O)N2.Cn1nccc1B1OC(C)(C)C(C)(C)O1.O=C1CN(Cc2ccccc2)c2cc(Br)ccc2N1
InChIInChI=1S/C19H18N4O.C15H13BrN2O.C10H17BN2O2/c1-22-17(9-10-20-22)15-7-8-16-18(11-15)23(13-19(24)21-16)12-14-5-3-2-4-6-14;16-12-6-7-13-14(8-12)18(10-15(19)17-13)9-11-4-2-1-3-5-11;1-9(2)10(3,4)15-11(14-9)8-6-7-12-13(8)5/h2-11H,12-13H2,1H3,(H,21,24);1-8H,9-10H2,(H,17,19);6-7H,1-5H3
InChIKeyMAROGULVEUCBCM-UHFFFAOYSA-N
XLogP7.17
TPSA118.78 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500843.64
LogP ≤ 57.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cn1nccc1-c1ccc2c(c1)N(Cc1ccccc1)CC(=O)N2.Cn1nccc1B1OC(C)(C)C(C)(C)O1.O=C1CN(Cc2ccccc2)c2cc(Br)ccc2N1.
What is the InChIKey of 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?
The InChIKey is MAROGULVEUCBCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N4O.C15H13BrN2O.C10H17BN2O2/c1-22-17(9-10-20-22)15-7-8-16-18(11-15)23(13-19(24)21-16)12-14-5-3-2-4-6-14;16-12-6-7-13-14(8-12)18(10-15(19)17-13)9-11-4-2-1-3-5-11;1-9(2)10(3,4)15-11(14-9)8-6-7-12-13(8)5/h2-11H,12-13H2,1H3,(H,21,24);1-8H,9-10H2,(H,17,19);6-7H,1-5H3.
What are the key properties of 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?
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 has a molecular weight of 843.64 g/mol, XLogP of 7.17, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 159511746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).