5-bromo-1,6-dimethylindazole;1,6-dimethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole

C24H30BBrN4O2 — CID 159628051

IUPAC5-bromo-1,6-dimethylindazole;1,6-dimethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole
SMILESCc1cc2c(cnn2C)cc1B1OC(C)(C)C(C)(C)O1.Cc1cc2c(cnn2C)cc1Br
InChIInChI=1S/C15H21BN2O2.C9H9BrN2/c1-10-7-13-11(9-17-18(13)6)8-12(10)16-19-14(2,3)15(4,5)20-16;1-6-3-9-7(4-8(6)10)5-11-12(9)2/h7-9H,1-6H3;3-5H,1-2H3
InChIKeyMOTJCPQJVBQINN-UHFFFAOYSA-N
MW497.25 g/mol
LogP4.83
Rot. Bonds1

About 5-bromo-1,6-dimethylindazole;1,6-dimethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole

5-bromo-1,6-dimethylindazole;1,6-dimethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole (PubChem CID 159628051) has the molecular formula C24H30BBrN4O2 and a molecular weight of 497.25 g/mol. Its IUPAC name is 5-bromo-1,6-dimethylindazole;1,6-dimethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole.

Molecular Properties

Compound Name5-bromo-1,6-dimethylindazole;1,6-dimethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole
PubChem CID159628051
Molecular FormulaC24H30BBrN4O2
Molecular Weight497.25 g/mol
Exact Mass496.16
IUPAC Name5-bromo-1,6-dimethylindazole;1,6-dimethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole
SMILESCc1cc2c(cnn2C)cc1B1OC(C)(C)C(C)(C)O1.Cc1cc2c(cnn2C)cc1Br
InChIInChI=1S/C15H21BN2O2.C9H9BrN2/c1-10-7-13-11(9-17-18(13)6)8-12(10)16-19-14(2,3)15(4,5)20-16;1-6-3-9-7(4-8(6)10)5-11-12(9)2/h7-9H,1-6H3;3-5H,1-2H3
InChIKeyMOTJCPQJVBQINN-UHFFFAOYSA-N
XLogP4.83
TPSA54.10 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.25
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-Bromo-1,6-dimethyl-1H-indazole
CID 44119458
5-Bromo-1-methylindazole-3-boronic acid, pinacol ester
CID 72220873
4-Bromo-2-[[3-(trifluoromethyl)phenyl]methyl]indazole;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-[[3-(trifluoromethyl)phenyl]methyl]indazole
CID 87302327
5-Bromo-2,6-dimethyl-2H-indazole
CID 44119468
6-[1-(4-bromophenyl)-1H-pyrazol-5-yl]3-ethyl-1-isopropyl-1H-indazole
CID 59004224
5-Bromo-6-methyl-2-[(4-methylphenyl)methyl]indazole
CID 67964826
5-Bromo-6-methyl-1-pentylindazole
CID 70957877
1,6-Dimethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indazole
CID 89826913
5-Bromo-6-methyl-1-[(4-methylphenyl)methyl]indazole
CID 117835673
1-Methyl-3-(1-methylpyrazol-4-yl)-5-(3,3,4,4-tetramethyl-1lambda3,2,5-bromadioxolan-1-yl)indazole
CID 148891461
2-[[5-bromo-6-methyl-3-[(E)-2-(1-methylpyrazol-4-yl)ethenyl]indazol-1-yl]methoxy]ethyl-trimethylsilane
CID 156792686
6-Bromo-3-fluoro-1-methylindazole;3-fluoro-1-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole
CID 157571318

Frequently Asked Questions

What is the IUPAC name of 5-bromo-1,6-dimethylindazole;1,6-dimethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole?
The IUPAC name of 5-bromo-1,6-dimethylindazole;1,6-dimethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole (CID 159628051) is 5-bromo-1,6-dimethylindazole;1,6-dimethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole.
What is the SMILES notation for 5-bromo-1,6-dimethylindazole;1,6-dimethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole?
The canonical SMILES for 5-bromo-1,6-dimethylindazole;1,6-dimethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole is Cc1cc2c(cnn2C)cc1B1OC(C)(C)C(C)(C)O1.Cc1cc2c(cnn2C)cc1Br.
What is the InChIKey of 5-bromo-1,6-dimethylindazole;1,6-dimethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole?
The InChIKey is MOTJCPQJVBQINN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21BN2O2.C9H9BrN2/c1-10-7-13-11(9-17-18(13)6)8-12(10)16-19-14(2,3)15(4,5)20-16;1-6-3-9-7(4-8(6)10)5-11-12(9)2/h7-9H,1-6H3;3-5H,1-2H3.
What are the key properties of 5-bromo-1,6-dimethylindazole;1,6-dimethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole?
5-bromo-1,6-dimethylindazole;1,6-dimethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole has a molecular weight of 497.25 g/mol, XLogP of 4.83, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-1,6-dimethylindazole;1,6-dimethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole is sourced from PubChem (CID 159628051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).