1-[6-(isocyanomethyl)-2-pyridinyl]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole

C20H21BN4O2 — CID 140798292

IUPAC1-[6-(isocyanomethyl)-2-pyridinyl]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole
SMILES[C-]#[N+]Cc1cccc(-n2ncc3ccc(B4OC(C)(C)C(C)(C)O4)cc32)n1
InChIInChI=1S/C20H21BN4O2/c1-19(2)20(3,4)27-21(26-19)15-10-9-14-12-23-25(17(14)11-15)18-8-6-7-16(24-18)13-22-5/h6-12H,13H2,1-4H3
InChIKeyPXYBNTVZBCOCEA-UHFFFAOYSA-N
MW360.23 g/mol
LogP3.14
Rot. Bonds3

About 1-[6-(isocyanomethyl)-2-pyridinyl]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole

1-[6-(isocyanomethyl)-2-pyridinyl]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole (PubChem CID 140798292) has the molecular formula C20H21BN4O2 and a molecular weight of 360.23 g/mol. Its IUPAC name is 1-[6-(isocyanomethyl)-2-pyridinyl]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole.

Molecular Properties

Compound Name1-[6-(isocyanomethyl)-2-pyridinyl]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole
PubChem CID140798292
Molecular FormulaC20H21BN4O2
Molecular Weight360.23 g/mol
Exact Mass360.18
IUPAC Name1-[6-(isocyanomethyl)-2-pyridinyl]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole
SMILES[C-]#[N+]Cc1cccc(-n2ncc3ccc(B4OC(C)(C)C(C)(C)O4)cc32)n1
InChIInChI=1S/C20H21BN4O2/c1-19(2)20(3,4)27-21(26-19)15-10-9-14-12-23-25(17(14)11-15)18-8-6-7-16(24-18)13-22-5/h6-12H,13H2,1-4H3
InChIKeyPXYBNTVZBCOCEA-UHFFFAOYSA-N
XLogP3.14
TPSA53.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.23
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethane;1-(6-methyl-2-pyridinyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole
CID 145002389
1-[6-(6-bromoindazol-1-yl)-2-pyridinyl]ethanone;1-[6-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-1-yl]-2-pyridinyl]ethanone;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
CID 159885096
5-[1-[6-(isocyanomethyl)-2-pyridinyl]indazol-6-yl]pyridin-3-amine
CID 140798264
6-(6-bromopyrazin-2-yl)-1-(6-methyl-2-pyridinyl)indazole;2,6-dibromopyrazine;1-(6-methyl-2-pyridinyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole
CID 160590928
2-methyl-6-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-1-yl]pyridine-4-carbonitrile
CID 140798454
2-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-1-yl]pyridine-4-carbonitrile
CID 140798345
1-(3-chloro-6-methyl-2-pyridinyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole
CID 140798284
tert-butyl-dimethyl-[[3-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-1-yl]phenyl]methoxy]silane
CID 140798210
5-bromopyridin-3-amine;5-[1-(6-cyclobutyl-2-pyridinyl)indazol-6-yl]pyridin-3-amine;1-(6-cyclobutyl-2-pyridinyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole
CID 158242633
1-[6-bromo-1-[6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-pyridinyl]indazol-4-yl]oxy-2-methylpropan-2-ol;1-[1-[6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-pyridinyl]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-4-yl]oxy-2-methylpropan-2-ol;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
CID 157392172
2-[4-(isocyanomethyl)triazol-1-yl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
CID 59243291
tert-butyl-dimethyl-[[6-(6-methyl-4-pyrazol-1-ylindazol-1-yl)-2-pyridinyl]methoxy]silane;tert-butyl-dimethyl-[[6-[4-pyrazol-1-yl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-1-yl]-2-pyridinyl]methoxy]silane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
CID 159948569

Frequently Asked Questions

What is the IUPAC name of 1-[6-(isocyanomethyl)-2-pyridinyl]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole?
The IUPAC name of 1-[6-(isocyanomethyl)-2-pyridinyl]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole (CID 140798292) is 1-[6-(isocyanomethyl)-2-pyridinyl]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole.
What is the SMILES notation for 1-[6-(isocyanomethyl)-2-pyridinyl]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole?
The canonical SMILES for 1-[6-(isocyanomethyl)-2-pyridinyl]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole is [C-]#[N+]Cc1cccc(-n2ncc3ccc(B4OC(C)(C)C(C)(C)O4)cc32)n1.
What is the InChIKey of 1-[6-(isocyanomethyl)-2-pyridinyl]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole?
The InChIKey is PXYBNTVZBCOCEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21BN4O2/c1-19(2)20(3,4)27-21(26-19)15-10-9-14-12-23-25(17(14)11-15)18-8-6-7-16(24-18)13-22-5/h6-12H,13H2,1-4H3.
What are the key properties of 1-[6-(isocyanomethyl)-2-pyridinyl]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole?
1-[6-(isocyanomethyl)-2-pyridinyl]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole has a molecular weight of 360.23 g/mol, XLogP of 3.14, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(isocyanomethyl)-2-pyridinyl]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole is sourced from PubChem (CID 140798292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).