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

C32H46B3BrN4O6 — CID 158883464

IUPAC5-bromo-1H-indazole;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indazole;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
SMILESBrc1ccc2[nH]ncc2c1.CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.CC1(C)OB(c2ccc3[nH]ncc3c2)OC1(C)C
InChIInChI=1S/C13H17BN2O2.C12H24B2O4.C7H5BrN2/c1-12(2)13(3,4)18-14(17-12)10-5-6-11-9(7-10)8-15-16-11;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14;8-6-1-2-7-5(3-6)4-9-10-7/h5-8H,1-4H3,(H,15,16);1-8H3;1-4H,(H,9,10)
InChIKeyJDHWDHUVCMMOND-UHFFFAOYSA-N
MW695.08 g/mol
LogP6.44
Rot. Bonds2

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

5-bromo-1H-indazole;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indazole;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane (PubChem CID 158883464) has the molecular formula C32H46B3BrN4O6 and a molecular weight of 695.08 g/mol. Its IUPAC name is 5-bromo-1H-indazole;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indazole;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane.

Molecular Properties

Compound Name5-bromo-1H-indazole;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indazole;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
PubChem CID158883464
Molecular FormulaC32H46B3BrN4O6
Molecular Weight695.08 g/mol
Exact Mass694.29
IUPAC Name5-bromo-1H-indazole;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indazole;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
SMILESBrc1ccc2[nH]ncc2c1.CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.CC1(C)OB(c2ccc3[nH]ncc3c2)OC1(C)C
InChIInChI=1S/C13H17BN2O2.C12H24B2O4.C7H5BrN2/c1-12(2)13(3,4)18-14(17-12)10-5-6-11-9(7-10)8-15-16-11;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14;8-6-1-2-7-5(3-6)4-9-10-7/h5-8H,1-4H3,(H,15,16);1-8H3;1-4H,(H,9,10)
InChIKeyJDHWDHUVCMMOND-UHFFFAOYSA-N
XLogP6.44
TPSA112.74 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500695.08
LogP ≤ 56.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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

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Related Compounds

5-(3-bromo-5-fluorophenyl)-4-methyl-1H-pyrazole;5-[3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4-methyl-1H-pyrazole;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
CID 158153206
Tert-butyl 5-bromoindazole-1-carboxylate;tert-butyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole-1-carboxylate;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
CID 158391231
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
bis(5-bromo-1H-indazole);methane
CID 159594803
5-bromo-1H-indazole;5-bromo-1-(2-methoxyethyl)indazole;1-(2-methoxyethyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole
CID 159821460
5-bromo-3-chloro-2H-indazole;5-bromo-1H-indazole;3-chloro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2H-indazole
CID 160776770
5-bromo-1-ethylindazole;5-bromo-1H-indazole;1-ethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole
CID 161306910
5-bromo-1H-indazole;prop-1-en-2-ylboronic acid;5-prop-1-en-2-yl-1H-indazole
CID 161574684
5-bromo-6-fluoro-1H-indazole;4-bromo-5-fluoro-2-methylaniline;5-bromo-6-fluoro-1-methylindazole;6-fluoro-1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole
CID 161589374
5-bromo-1H-indazole;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indazole
CID 162193658

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;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?
The IUPAC name of 5-bromo-1H-indazole;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indazole;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane (CID 158883464) is 5-bromo-1H-indazole;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indazole;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane.
What is the SMILES notation for 5-bromo-1H-indazole;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indazole;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?
The canonical SMILES for 5-bromo-1H-indazole;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indazole;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane is Brc1ccc2[nH]ncc2c1.CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.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;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?
The InChIKey is JDHWDHUVCMMOND-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BN2O2.C12H24B2O4.C7H5BrN2/c1-12(2)13(3,4)18-14(17-12)10-5-6-11-9(7-10)8-15-16-11;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14;8-6-1-2-7-5(3-6)4-9-10-7/h5-8H,1-4H3,(H,15,16);1-8H3;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;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?
5-bromo-1H-indazole;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indazole;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane has a molecular weight of 695.08 g/mol, XLogP of 6.44, 2 rotatable bonds, 2 hydrogen bond donors, and 8 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;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane is sourced from PubChem (CID 158883464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).