5-bromo-4-methyl-2-[5-methyl-2-(oxan-2-yl)pyrazol-3-yl]pyridine;4-methyl-2-[5-methyl-2-(oxan-2-yl)pyrazol-3-yl]-5-phenylpyridine;phenylboronic acid

C42H48BBrN6O4 — CID 161065700

IUPAC5-bromo-4-methyl-2-[5-methyl-2-(oxan-2-yl)pyrazol-3-yl]pyridine;4-methyl-2-[5-methyl-2-(oxan-2-yl)pyrazol-3-yl]-5-phenylpyridine;phenylboronic acid
SMILESCc1cc(-c2cc(C)c(-c3ccccc3)cn2)n(C2CCCCO2)n1.Cc1cc(-c2cc(C)c(Br)cn2)n(C2CCCCO2)n1.OB(O)c1ccccc1
InChIInChI=1S/C21H23N3O.C15H18BrN3O.C6H7BO2/c1-15-12-19(22-14-18(15)17-8-4-3-5-9-17)20-13-16(2)23-24(20)21-10-6-7-11-25-21;1-10-7-13(17-9-12(10)16)14-8-11(2)18-19(14)15-5-3-4-6-20-15;8-7(9)6-4-2-1-3-5-6/h3-5,8-9,12-14,21H,6-7,10-11H2,1-2H3;7-9,15H,3-6H2,1-2H3;1-5,8-9H
InChIKeyUDZMBCFAQHBPJJ-UHFFFAOYSA-N
MW791.60 g/mol
LogP8.32
Rot. Bonds6

About 5-bromo-4-methyl-2-[5-methyl-2-(oxan-2-yl)pyrazol-3-yl]pyridine;4-methyl-2-[5-methyl-2-(oxan-2-yl)pyrazol-3-yl]-5-phenylpyridine;phenylboronic acid

5-bromo-4-methyl-2-[5-methyl-2-(oxan-2-yl)pyrazol-3-yl]pyridine;4-methyl-2-[5-methyl-2-(oxan-2-yl)pyrazol-3-yl]-5-phenylpyridine;phenylboronic acid (PubChem CID 161065700) has the molecular formula C42H48BBrN6O4 and a molecular weight of 791.60 g/mol. Its IUPAC name is 5-bromo-4-methyl-2-[5-methyl-2-(oxan-2-yl)pyrazol-3-yl]pyridine;4-methyl-2-[5-methyl-2-(oxan-2-yl)pyrazol-3-yl]-5-phenylpyridine;phenylboronic acid.

Molecular Properties

Compound Name5-bromo-4-methyl-2-[5-methyl-2-(oxan-2-yl)pyrazol-3-yl]pyridine;4-methyl-2-[5-methyl-2-(oxan-2-yl)pyrazol-3-yl]-5-phenylpyridine;phenylboronic acid
PubChem CID161065700
Molecular FormulaC42H48BBrN6O4
Molecular Weight791.60 g/mol
Exact Mass790.30
IUPAC Name5-bromo-4-methyl-2-[5-methyl-2-(oxan-2-yl)pyrazol-3-yl]pyridine;4-methyl-2-[5-methyl-2-(oxan-2-yl)pyrazol-3-yl]-5-phenylpyridine;phenylboronic acid
SMILESCc1cc(-c2cc(C)c(-c3ccccc3)cn2)n(C2CCCCO2)n1.Cc1cc(-c2cc(C)c(Br)cn2)n(C2CCCCO2)n1.OB(O)c1ccccc1
InChIInChI=1S/C21H23N3O.C15H18BrN3O.C6H7BO2/c1-15-12-19(22-14-18(15)17-8-4-3-5-9-17)20-13-16(2)23-24(20)21-10-6-7-11-25-21;1-10-7-13(17-9-12(10)16)14-8-11(2)18-19(14)15-5-3-4-6-20-15;8-7(9)6-4-2-1-3-5-6/h3-5,8-9,12-14,21H,6-7,10-11H2,1-2H3;7-9,15H,3-6H2,1-2H3;1-5,8-9H
InChIKeyUDZMBCFAQHBPJJ-UHFFFAOYSA-N
XLogP8.32
TPSA120.34 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500791.60
LogP ≤ 58.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

7-Bromo-2-[3-(3,4-difluorophenyl)-1-(oxan-2-yl)pyrazol-4-yl]-1,5-naphthyridine
CID 146662053
7-Bromo-2-[3-(2-fluorophenyl)-1-(oxan-2-yl)pyrazol-4-yl]-1,5-naphthyridine
CID 146662182
7-Bromo-2-[3-(5-fluoro-6-methyl-2-pyridinyl)-1-(oxan-2-yl)pyrazol-4-yl]-1,5-naphthyridine
CID 156389729
7-Bromo-2-[5-(5-fluoro-6-methyl-2-pyridinyl)-1-(oxan-2-yl)pyrazol-4-yl]-1,5-naphthyridine
CID 156404276
7-Bromo-2-methyl-1,5-naphthyridine;4-iodo-1-(oxan-2-yl)-3-(trifluoromethyl)pyrazole;(6-methyl-1,5-naphthyridin-3-yl)boronic acid;2-methyl-7-[1-(oxan-2-yl)-3-(trifluoromethyl)pyrazol-4-yl]-1,5-naphthyridine
CID 159292835
5-Bromo-4-methyl-2-[1-(oxan-2-yl)-4-phenyl-3-(trifluoromethyl)pyrazol-5-yl]pyridine
CID 169911696
2-[5-Ethyl-4-methyl-2-(oxan-2-yl)pyrazol-3-yl]-6-[2-[6-[5-ethyl-4-methyl-2-(oxan-2-yl)pyrazol-3-yl]-2-pyridinyl]phenyl]pyridine
CID 118651887
2-[5-Ethyl-4-methyl-2-(oxan-2-yl)pyrazol-3-yl]-6-[5-[6-[5-ethyl-4-methyl-2-(oxan-2-yl)pyrazol-3-yl]-2-pyridinyl]-2,4-dimethylphenyl]pyridine
CID 118651916
2-[5-Ethyl-4-methyl-2-(oxan-2-yl)pyrazol-3-yl]-6-[3-(3-pyridin-2-ylphenyl)phenyl]pyridine
CID 118651921
3-[3-Tert-butyl-1-(oxan-2-yl)pyrazol-5-yl]-1-[4-tert-butyl-1-(oxan-2-yl)pyrrol-2-yl]isoquinoline
CID 126578314
5-Bromo-4-methyl-2-[5-methyl-2-(oxan-2-yl)pyrazol-3-yl]pyridine
CID 126627892
2-(Oxan-2-yl)-3-[5-(5-pyridin-3-ylbenzo[b][1]benzosilol-5-yl)-2-pyridinyl]-4,5,6,7-tetrahydroindazole
CID 140804384

Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-methyl-2-[5-methyl-2-(oxan-2-yl)pyrazol-3-yl]pyridine;4-methyl-2-[5-methyl-2-(oxan-2-yl)pyrazol-3-yl]-5-phenylpyridine;phenylboronic acid?
The IUPAC name of 5-bromo-4-methyl-2-[5-methyl-2-(oxan-2-yl)pyrazol-3-yl]pyridine;4-methyl-2-[5-methyl-2-(oxan-2-yl)pyrazol-3-yl]-5-phenylpyridine;phenylboronic acid (CID 161065700) is 5-bromo-4-methyl-2-[5-methyl-2-(oxan-2-yl)pyrazol-3-yl]pyridine;4-methyl-2-[5-methyl-2-(oxan-2-yl)pyrazol-3-yl]-5-phenylpyridine;phenylboronic acid.
What is the SMILES notation for 5-bromo-4-methyl-2-[5-methyl-2-(oxan-2-yl)pyrazol-3-yl]pyridine;4-methyl-2-[5-methyl-2-(oxan-2-yl)pyrazol-3-yl]-5-phenylpyridine;phenylboronic acid?
The canonical SMILES for 5-bromo-4-methyl-2-[5-methyl-2-(oxan-2-yl)pyrazol-3-yl]pyridine;4-methyl-2-[5-methyl-2-(oxan-2-yl)pyrazol-3-yl]-5-phenylpyridine;phenylboronic acid is Cc1cc(-c2cc(C)c(-c3ccccc3)cn2)n(C2CCCCO2)n1.Cc1cc(-c2cc(C)c(Br)cn2)n(C2CCCCO2)n1.OB(O)c1ccccc1.
What is the InChIKey of 5-bromo-4-methyl-2-[5-methyl-2-(oxan-2-yl)pyrazol-3-yl]pyridine;4-methyl-2-[5-methyl-2-(oxan-2-yl)pyrazol-3-yl]-5-phenylpyridine;phenylboronic acid?
The InChIKey is UDZMBCFAQHBPJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O.C15H18BrN3O.C6H7BO2/c1-15-12-19(22-14-18(15)17-8-4-3-5-9-17)20-13-16(2)23-24(20)21-10-6-7-11-25-21;1-10-7-13(17-9-12(10)16)14-8-11(2)18-19(14)15-5-3-4-6-20-15;8-7(9)6-4-2-1-3-5-6/h3-5,8-9,12-14,21H,6-7,10-11H2,1-2H3;7-9,15H,3-6H2,1-2H3;1-5,8-9H.
What are the key properties of 5-bromo-4-methyl-2-[5-methyl-2-(oxan-2-yl)pyrazol-3-yl]pyridine;4-methyl-2-[5-methyl-2-(oxan-2-yl)pyrazol-3-yl]-5-phenylpyridine;phenylboronic acid?
5-bromo-4-methyl-2-[5-methyl-2-(oxan-2-yl)pyrazol-3-yl]pyridine;4-methyl-2-[5-methyl-2-(oxan-2-yl)pyrazol-3-yl]-5-phenylpyridine;phenylboronic acid has a molecular weight of 791.60 g/mol, XLogP of 8.32, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-methyl-2-[5-methyl-2-(oxan-2-yl)pyrazol-3-yl]pyridine;4-methyl-2-[5-methyl-2-(oxan-2-yl)pyrazol-3-yl]-5-phenylpyridine;phenylboronic acid is sourced from PubChem (CID 161065700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).