2-[(5-bromo-2-oxo-1-pyridinyl)methyl]benzonitrile;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indazole

C26H26BBrN4O3 — CID 157368235

IUPAC2-[(5-bromo-2-oxo-1-pyridinyl)methyl]benzonitrile;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indazole
SMILESCC1(C)OB(c2ccc3cn[nH]c3c2)OC1(C)C.N#Cc1ccccc1Cn1cc(Br)ccc1=O
InChIInChI=1S/C13H17BN2O2.C13H9BrN2O/c1-12(2)13(3,4)18-14(17-12)10-6-5-9-8-15-16-11(9)7-10;14-12-5-6-13(17)16(9-12)8-11-4-2-1-3-10(11)7-15/h5-8H,1-4H3,(H,15,16);1-6,9H,8H2
InChIKeyBJLCMCNBGRGJED-UHFFFAOYSA-N
MW533.24 g/mol
LogP4.39
Rot. Bonds3

About 2-[(5-bromo-2-oxo-1-pyridinyl)methyl]benzonitrile;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indazole

2-[(5-bromo-2-oxo-1-pyridinyl)methyl]benzonitrile;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indazole (PubChem CID 157368235) has the molecular formula C26H26BBrN4O3 and a molecular weight of 533.24 g/mol. Its IUPAC name is 2-[(5-bromo-2-oxo-1-pyridinyl)methyl]benzonitrile;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indazole.

Molecular Properties

Compound Name2-[(5-bromo-2-oxo-1-pyridinyl)methyl]benzonitrile;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indazole
PubChem CID157368235
Molecular FormulaC26H26BBrN4O3
Molecular Weight533.24 g/mol
Exact Mass532.13
IUPAC Name2-[(5-bromo-2-oxo-1-pyridinyl)methyl]benzonitrile;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indazole
SMILESCC1(C)OB(c2ccc3cn[nH]c3c2)OC1(C)C.N#Cc1ccccc1Cn1cc(Br)ccc1=O
InChIInChI=1S/C13H17BN2O2.C13H9BrN2O/c1-12(2)13(3,4)18-14(17-12)10-6-5-9-8-15-16-11(9)7-10;14-12-5-6-13(17)16(9-12)8-11-4-2-1-3-10(11)7-15/h5-8H,1-4H3,(H,15,16);1-6,9H,8H2
InChIKeyBJLCMCNBGRGJED-UHFFFAOYSA-N
XLogP4.39
TPSA92.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.24
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-bromo-1-[[2-(trifluoromethyl)phenyl]methyl]pyridin-2-one;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indazole
CID 157474430
5-bromo-1-[[3-(trifluoromethyl)phenyl]methyl]pyridin-2-one;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indazole
CID 158775075
5-bromo-1-[[4-(trifluoromethyl)phenyl]methyl]pyridin-2-one;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indazole
CID 159348060
4-[1-(1H-indazol-5-ylmethyl)-6-oxopyridazin-3-yl]benzonitrile
CID 59849729
5-bromo-1-(1H-indazol-4-ylmethyl)-N-methyl-2-oxopyridine-3-carboxamide
CID 126648661
4-[[5-(1H-indazol-6-yl)-2-oxo-1-pyridinyl]methyl]benzonitrile
CID 129052049
1-[(2-ethenylphenyl)methyl]-5-(1H-indazol-6-yl)pyridin-2-one
CID 129052062
5-(1H-indazol-6-yl)-1-[[2-(1H-pyrazol-5-yl)phenyl]methyl]pyridin-2-one
CID 129052079
1-[[2-(bromomethyl)phenyl]methyl]-5-(1H-indazol-6-yl)pyridin-2-one
CID 129052090
2-[[5-(1H-indazol-6-yl)-2-oxo-1-pyridinyl]methyl]benzonitrile
CID 129052119
3-[[5-(1H-indazol-6-yl)-2-oxo-1-pyridinyl]methyl]benzonitrile
CID 129052151
2-(1H-indazol-4-yl)-6-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)benzonitrile
CID 146503999

Frequently Asked Questions

What is the IUPAC name of 2-[(5-bromo-2-oxo-1-pyridinyl)methyl]benzonitrile;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indazole?
The IUPAC name of 2-[(5-bromo-2-oxo-1-pyridinyl)methyl]benzonitrile;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indazole (CID 157368235) is 2-[(5-bromo-2-oxo-1-pyridinyl)methyl]benzonitrile;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indazole.
What is the SMILES notation for 2-[(5-bromo-2-oxo-1-pyridinyl)methyl]benzonitrile;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indazole?
The canonical SMILES for 2-[(5-bromo-2-oxo-1-pyridinyl)methyl]benzonitrile;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indazole is CC1(C)OB(c2ccc3cn[nH]c3c2)OC1(C)C.N#Cc1ccccc1Cn1cc(Br)ccc1=O.
What is the InChIKey of 2-[(5-bromo-2-oxo-1-pyridinyl)methyl]benzonitrile;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indazole?
The InChIKey is BJLCMCNBGRGJED-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BN2O2.C13H9BrN2O/c1-12(2)13(3,4)18-14(17-12)10-6-5-9-8-15-16-11(9)7-10;14-12-5-6-13(17)16(9-12)8-11-4-2-1-3-10(11)7-15/h5-8H,1-4H3,(H,15,16);1-6,9H,8H2.
What are the key properties of 2-[(5-bromo-2-oxo-1-pyridinyl)methyl]benzonitrile;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indazole?
2-[(5-bromo-2-oxo-1-pyridinyl)methyl]benzonitrile;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indazole has a molecular weight of 533.24 g/mol, XLogP of 4.39, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-bromo-2-oxo-1-pyridinyl)methyl]benzonitrile;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indazole is sourced from PubChem (CID 157368235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).