5-bromo-1H-indazole;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indazole

C20H22BBrN4O2 — CID 162193658

IUPAC5-bromo-1H-indazole;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indazole
SMILESBrc1ccc2[nH]ncc2c1.CC1(C)OB(c2ccc3[nH]ncc3c2)OC1(C)C
InChIInChI=1S/C13H17BN2O2.C7H5BrN2/c1-12(2)13(3,4)18-14(17-12)10-5-6-11-9(7-10)8-15-16-11;8-6-1-2-7-5(3-6)4-9-10-7/h5-8H,1-4H3,(H,15,16);1-4H,(H,9,10)
InChIKeyZQQQYLLIDJRQNA-UHFFFAOYSA-N
MW441.14 g/mol
LogP4.19
Rot. Bonds1

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

5-bromo-1H-indazole;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indazole (PubChem CID 162193658) has the molecular formula C20H22BBrN4O2 and a molecular weight of 441.14 g/mol. Its IUPAC name is 5-bromo-1H-indazole;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indazole.

Molecular Properties

Compound Name5-bromo-1H-indazole;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indazole
PubChem CID162193658
Molecular FormulaC20H22BBrN4O2
Molecular Weight441.14 g/mol
Exact Mass440.10
IUPAC Name5-bromo-1H-indazole;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indazole
SMILESBrc1ccc2[nH]ncc2c1.CC1(C)OB(c2ccc3[nH]ncc3c2)OC1(C)C
InChIInChI=1S/C13H17BN2O2.C7H5BrN2/c1-12(2)13(3,4)18-14(17-12)10-5-6-11-9(7-10)8-15-16-11;8-6-1-2-7-5(3-6)4-9-10-7/h5-8H,1-4H3,(H,15,16);1-4H,(H,9,10)
InChIKeyZQQQYLLIDJRQNA-UHFFFAOYSA-N
XLogP4.19
TPSA75.82 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.14
LogP ≤ 54.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indazole
CID 45480186
1H-Indazole-5-boronic acid pinacol ester
CID 17750469
6-(tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indazole
CID 44119250
5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indazole hydrochloride
CID 134128525
N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]indazol-1-amine
CID 139271576
5-bromo-1H-indazole;ethane
CID 143475465
molecular hydrogen;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indazole
CID 153385507
5-bromo-7-ethyl-1H-indazole;7-ethyl-1H-indazole
CID 157624992
CID 158307351
CID 158307351
5-bromo-3-chloro-2H-indazole;3-chloro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2H-indazole
CID 158444828
5-bromo-1H-indazole;5-bromo-1-propan-2-ylindazole;1-propan-2-yl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole
CID 158600809
CID 158639078
CID 158639078

Frequently Asked Questions

What is the IUPAC name of 5-bromo-1H-indazole;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indazole?
The IUPAC name of 5-bromo-1H-indazole;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indazole (CID 162193658) is 5-bromo-1H-indazole;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indazole.
What is the SMILES notation for 5-bromo-1H-indazole;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indazole?
The canonical SMILES for 5-bromo-1H-indazole;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indazole is Brc1ccc2[nH]ncc2c1.CC1(C)OB(c2ccc3[nH]ncc3c2)OC1(C)C.
What is the InChIKey of 5-bromo-1H-indazole;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indazole?
The InChIKey is ZQQQYLLIDJRQNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BN2O2.C7H5BrN2/c1-12(2)13(3,4)18-14(17-12)10-5-6-11-9(7-10)8-15-16-11;8-6-1-2-7-5(3-6)4-9-10-7/h5-8H,1-4H3,(H,15,16);1-4H,(H,9,10).
What are the key properties of 5-bromo-1H-indazole;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indazole?
5-bromo-1H-indazole;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indazole has a molecular weight of 441.14 g/mol, XLogP of 4.19, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-1H-indazole;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indazole is sourced from PubChem (CID 162193658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).