5-bromo-4-methyl-2-[5-methyl-2-(oxan-2-yl)pyrazol-3-yl]pyridine;2,5-dibromo-4-methylpyridine;3-methyl-1-(oxan-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole

C36H48BBr3N6O4 — CID 157376403

IUPAC5-bromo-4-methyl-2-[5-methyl-2-(oxan-2-yl)pyrazol-3-yl]pyridine;2,5-dibromo-4-methylpyridine;3-methyl-1-(oxan-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
SMILESCc1cc(-c2cc(C)c(Br)cn2)n(C2CCCCO2)n1.Cc1cc(B2OC(C)(C)C(C)(C)O2)n(C2CCCCO2)n1.Cc1cc(Br)ncc1Br
InChIInChI=1S/C15H25BN2O3.C15H18BrN3O.C6H5Br2N/c1-11-10-12(16-20-14(2,3)15(4,5)21-16)18(17-11)13-8-6-7-9-19-13;1-10-7-13(17-9-12(10)16)14-8-11(2)18-19(14)15-5-3-4-6-20-15;1-4-2-6(8)9-3-5(4)7/h10,13H,6-9H2,1-5H3;7-9,15H,3-6H2,1-2H3;2-3H,1H3
InChIKeyBKJMBKIWVBXLRV-UHFFFAOYSA-N
MW879.34 g/mol
LogP9.13
Rot. Bonds4

About 5-bromo-4-methyl-2-[5-methyl-2-(oxan-2-yl)pyrazol-3-yl]pyridine;2,5-dibromo-4-methylpyridine;3-methyl-1-(oxan-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole

5-bromo-4-methyl-2-[5-methyl-2-(oxan-2-yl)pyrazol-3-yl]pyridine;2,5-dibromo-4-methylpyridine;3-methyl-1-(oxan-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole (PubChem CID 157376403) has the molecular formula C36H48BBr3N6O4 and a molecular weight of 879.34 g/mol. Its IUPAC name is 5-bromo-4-methyl-2-[5-methyl-2-(oxan-2-yl)pyrazol-3-yl]pyridine;2,5-dibromo-4-methylpyridine;3-methyl-1-(oxan-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole.

Molecular Properties

Compound Name5-bromo-4-methyl-2-[5-methyl-2-(oxan-2-yl)pyrazol-3-yl]pyridine;2,5-dibromo-4-methylpyridine;3-methyl-1-(oxan-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
PubChem CID157376403
Molecular FormulaC36H48BBr3N6O4
Molecular Weight879.34 g/mol
Exact Mass876.14
IUPAC Name5-bromo-4-methyl-2-[5-methyl-2-(oxan-2-yl)pyrazol-3-yl]pyridine;2,5-dibromo-4-methylpyridine;3-methyl-1-(oxan-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
SMILESCc1cc(-c2cc(C)c(Br)cn2)n(C2CCCCO2)n1.Cc1cc(B2OC(C)(C)C(C)(C)O2)n(C2CCCCO2)n1.Cc1cc(Br)ncc1Br
InChIInChI=1S/C15H25BN2O3.C15H18BrN3O.C6H5Br2N/c1-11-10-12(16-20-14(2,3)15(4,5)21-16)18(17-11)13-8-6-7-9-19-13;1-10-7-13(17-9-12(10)16)14-8-11(2)18-19(14)15-5-3-4-6-20-15;1-4-2-6(8)9-3-5(4)7/h10,13H,6-9H2,1-5H3;7-9,15H,3-6H2,1-2H3;2-3H,1H3
InChIKeyBKJMBKIWVBXLRV-UHFFFAOYSA-N
XLogP9.13
TPSA98.34 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500879.34
LogP ≤ 59.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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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
7-Bromo-2-[3-(6-methyl-2-pyridinyl)-1-(oxan-2-yl)pyrazol-4-yl]-1,5-naphthyridine
CID 156389926
7-Bromo-2-[3-(6-ethyl-2-pyridinyl)-1-(oxan-2-yl)pyrazol-4-yl]-1,5-naphthyridine
CID 156389988
2-Bromo-3-[1-(methoxymethyl)-3-phenylpyrazol-5-yl]pyridine;2-bromo-3-[1-(methoxymethyl)-5-phenylpyrazol-3-yl]pyridine
CID 157751854
(8R)-2-bromo-8-methyl-5,6,7,8-tetrahydroquinoline;(8R)-8-methyl-2-[2-(oxan-2-yl)pyrazol-3-yl]-5,6,7,8-tetrahydroquinoline;1-(oxan-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
CID 158874102
2-(4-Bromo-1-methylpyrazol-5-yl)-1-oxidopyridin-1-ium;2-(4-bromo-1-methylpyrazol-5-yl)pyridine;2-bromopyridine;2-(2-methylpyrazol-3-yl)pyridine;1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
CID 158961711
5-Bromo-2-(1-methylpyrazol-3-yl)pyridine;2-(1-methylpyrazol-3-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
CID 159018415
Methane;4-methyl-2-[5-methyl-2-(oxan-2-yl)pyrazol-3-yl]-5-phenylpyridine;2-[5-methyl-2-(oxan-2-yl)pyrazol-3-yl]-4-(2-methylpropyl)-5-phenylpyridine
CID 159393789
7-Bromo-2-methyl-1,5-naphthyridine;2-methyl-7-[1-(oxan-2-yl)pyrazol-4-yl]-1,5-naphthyridine;1-(oxan-2-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
CID 159522038
7-Bromo-2-chloro-1,5-naphthyridine;2-chloro-7-[1-(oxan-2-yl)pyrazol-4-yl]-1,5-naphthyridine;1-(oxan-2-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
CID 159741505
2-Bromo-6-methylpyridine;2-[4-iodo-1-(oxan-2-yl)pyrazol-5-yl]-6-methylpyridine;2-methyl-6-[2-(oxan-2-yl)pyrazol-3-yl]pyridine;[5-(6-methyl-2-pyridinyl)-1-(oxan-2-yl)pyrazol-4-yl]boronic acid;1-(oxan-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
CID 159746938

Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-methyl-2-[5-methyl-2-(oxan-2-yl)pyrazol-3-yl]pyridine;2,5-dibromo-4-methylpyridine;3-methyl-1-(oxan-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole?
The IUPAC name of 5-bromo-4-methyl-2-[5-methyl-2-(oxan-2-yl)pyrazol-3-yl]pyridine;2,5-dibromo-4-methylpyridine;3-methyl-1-(oxan-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole (CID 157376403) is 5-bromo-4-methyl-2-[5-methyl-2-(oxan-2-yl)pyrazol-3-yl]pyridine;2,5-dibromo-4-methylpyridine;3-methyl-1-(oxan-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole.
What is the SMILES notation for 5-bromo-4-methyl-2-[5-methyl-2-(oxan-2-yl)pyrazol-3-yl]pyridine;2,5-dibromo-4-methylpyridine;3-methyl-1-(oxan-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole?
The canonical SMILES for 5-bromo-4-methyl-2-[5-methyl-2-(oxan-2-yl)pyrazol-3-yl]pyridine;2,5-dibromo-4-methylpyridine;3-methyl-1-(oxan-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole is Cc1cc(-c2cc(C)c(Br)cn2)n(C2CCCCO2)n1.Cc1cc(B2OC(C)(C)C(C)(C)O2)n(C2CCCCO2)n1.Cc1cc(Br)ncc1Br.
What is the InChIKey of 5-bromo-4-methyl-2-[5-methyl-2-(oxan-2-yl)pyrazol-3-yl]pyridine;2,5-dibromo-4-methylpyridine;3-methyl-1-(oxan-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole?
The InChIKey is BKJMBKIWVBXLRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25BN2O3.C15H18BrN3O.C6H5Br2N/c1-11-10-12(16-20-14(2,3)15(4,5)21-16)18(17-11)13-8-6-7-9-19-13;1-10-7-13(17-9-12(10)16)14-8-11(2)18-19(14)15-5-3-4-6-20-15;1-4-2-6(8)9-3-5(4)7/h10,13H,6-9H2,1-5H3;7-9,15H,3-6H2,1-2H3;2-3H,1H3.
What are the key properties of 5-bromo-4-methyl-2-[5-methyl-2-(oxan-2-yl)pyrazol-3-yl]pyridine;2,5-dibromo-4-methylpyridine;3-methyl-1-(oxan-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole?
5-bromo-4-methyl-2-[5-methyl-2-(oxan-2-yl)pyrazol-3-yl]pyridine;2,5-dibromo-4-methylpyridine;3-methyl-1-(oxan-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole has a molecular weight of 879.34 g/mol, XLogP of 9.13, 4 rotatable bonds, 0 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;2,5-dibromo-4-methylpyridine;3-methyl-1-(oxan-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole is sourced from PubChem (CID 157376403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).