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

C62H80B2BrIN12O8 — CID 159746938

IUPAC2-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
SMILESCC1(C)OB(c2ccnn2C2CCCCO2)OC1(C)C.Cc1cccc(-c2c(B(O)O)cnn2C2CCCCO2)n1.Cc1cccc(-c2c(I)cnn2C2CCCCO2)n1.Cc1cccc(-c2ccnn2C2CCCCO2)n1.Cc1cccc(Br)n1
InChIInChI=1S/C14H18BN3O3.C14H23BN2O3.C14H16IN3O.C14H17N3O.C6H6BrN/c1-10-5-4-6-12(17-10)14-11(15(19)20)9-16-18(14)13-7-2-3-8-21-13;1-13(2)14(3,4)20-15(19-13)11-8-9-16-17(11)12-7-5-6-10-18-12;1-10-5-4-6-12(17-10)14-11(15)9-16-18(14)13-7-2-3-8-19-13;1-11-5-4-6-12(16-11)13-8-9-15-17(13)14-7-2-3-10-18-14;1-5-3-2-4-6(7)8-5/h4-6,9,13,19-20H,2-3,7-8H2,1H3;8-9,12H,5-7,10H2,1-4H3;4-6,9,13H,2-3,7-8H2,1H3;4-6,8-9,14H,2-3,7,10H2,1H3;2-4H,1H3
InChIKeyNDDRIXMFUVIPPQ-UHFFFAOYSA-N
MW1349.83 g/mol
LogP11.18
Rot. Bonds9

About 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

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 (PubChem CID 159746938) has the molecular formula C62H80B2BrIN12O8 and a molecular weight of 1349.83 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-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
PubChem CID159746938
Molecular FormulaC62H80B2BrIN12O8
Molecular Weight1349.83 g/mol
Exact Mass1348.46
IUPAC Name2-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
SMILESCC1(C)OB(c2ccnn2C2CCCCO2)OC1(C)C.Cc1cccc(-c2c(B(O)O)cnn2C2CCCCO2)n1.Cc1cccc(-c2c(I)cnn2C2CCCCO2)n1.Cc1cccc(-c2ccnn2C2CCCCO2)n1.Cc1cccc(Br)n1
InChIInChI=1S/C14H18BN3O3.C14H23BN2O3.C14H16IN3O.C14H17N3O.C6H6BrN/c1-10-5-4-6-12(17-10)14-11(15(19)20)9-16-18(14)13-7-2-3-8-21-13;1-13(2)14(3,4)20-15(19-13)11-8-9-16-17(11)12-7-5-6-10-18-12;1-10-5-4-6-12(17-10)14-11(15)9-16-18(14)13-7-2-3-8-19-13;1-11-5-4-6-12(16-11)13-8-9-15-17(13)14-7-2-3-10-18-14;1-5-3-2-4-6(7)8-5/h4-6,9,13,19-20H,2-3,7-8H2,1H3;8-9,12H,5-7,10H2,1-4H3;4-6,9,13H,2-3,7-8H2,1H3;4-6,8-9,14H,2-3,7,10H2,1H3;2-4H,1H3
InChIKeyNDDRIXMFUVIPPQ-UHFFFAOYSA-N
XLogP11.18
TPSA218.68 Ų
H-Bond Donors2
H-Bond Acceptors20
Rotatable Bonds9
Heavy Atoms86
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001349.83
LogP ≤ 511.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

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

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Related Compounds

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
(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
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
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
6-Bromo-1,2,3,4-tetrahydro-1,5-naphthyridine;6-[2-(oxan-2-yl)pyrazol-3-yl]-1,2,3,4-tetrahydro-1,5-naphthyridine;1-(oxan-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;tungsten
CID 161197538
7-Bromo-2-methyl-1,5-naphthyridine;methane;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 161493060
2-Bromo-5,6,7,8-tetrahydroquinoline;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;tungsten
CID 167677647

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1(C)OB(c2ccnn2C2CCCCO2)OC1(C)C.Cc1cccc(-c2c(B(O)O)cnn2C2CCCCO2)n1.Cc1cccc(-c2c(I)cnn2C2CCCCO2)n1.Cc1cccc(-c2ccnn2C2CCCCO2)n1.Cc1cccc(Br)n1.
What is the InChIKey of 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?
The InChIKey is NDDRIXMFUVIPPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BN3O3.C14H23BN2O3.C14H16IN3O.C14H17N3O.C6H6BrN/c1-10-5-4-6-12(17-10)14-11(15(19)20)9-16-18(14)13-7-2-3-8-21-13;1-13(2)14(3,4)20-15(19-13)11-8-9-16-17(11)12-7-5-6-10-18-12;1-10-5-4-6-12(17-10)14-11(15)9-16-18(14)13-7-2-3-8-19-13;1-11-5-4-6-12(16-11)13-8-9-15-17(13)14-7-2-3-10-18-14;1-5-3-2-4-6(7)8-5/h4-6,9,13,19-20H,2-3,7-8H2,1H3;8-9,12H,5-7,10H2,1-4H3;4-6,9,13H,2-3,7-8H2,1H3;4-6,8-9,14H,2-3,7,10H2,1H3;2-4H,1H3.
What are the key properties of 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?
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 has a molecular weight of 1349.83 g/mol, XLogP of 11.18, 9 rotatable bonds, 2 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 159746938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).