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

C33H39BBr2N6O2 — CID 158600809

IUPAC5-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
SMILESBrc1ccc2[nH]ncc2c1.CC(C)n1ncc2cc(B3OC(C)(C)C(C)(C)O3)ccc21.CC(C)n1ncc2cc(Br)ccc21
InChIInChI=1S/C16H23BN2O2.C10H11BrN2.C7H5BrN2/c1-11(2)19-14-8-7-13(9-12(14)10-18-19)17-20-15(3,4)16(5,6)21-17;1-7(2)13-10-4-3-9(11)5-8(10)6-12-13;8-6-1-2-7-5(3-6)4-9-10-7/h7-11H,1-6H3;3-7H,1-2H3;1-4H,(H,9,10)
InChIKeyHVPOASMSDIKETJ-UHFFFAOYSA-N
MW722.34 g/mol
LogP8.62
Rot. Bonds3

About 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

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 (PubChem CID 158600809) has the molecular formula C33H39BBr2N6O2 and a molecular weight of 722.34 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-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
PubChem CID158600809
Molecular FormulaC33H39BBr2N6O2
Molecular Weight722.34 g/mol
Exact Mass720.16
IUPAC Name5-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
SMILESBrc1ccc2[nH]ncc2c1.CC(C)n1ncc2cc(B3OC(C)(C)C(C)(C)O3)ccc21.CC(C)n1ncc2cc(Br)ccc21
InChIInChI=1S/C16H23BN2O2.C10H11BrN2.C7H5BrN2/c1-11(2)19-14-8-7-13(9-12(14)10-18-19)17-20-15(3,4)16(5,6)21-17;1-7(2)13-10-4-3-9(11)5-8(10)6-12-13;8-6-1-2-7-5(3-6)4-9-10-7/h7-11H,1-6H3;3-7H,1-2H3;1-4H,(H,9,10)
InChIKeyHVPOASMSDIKETJ-UHFFFAOYSA-N
XLogP8.62
TPSA82.78 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500722.34
LogP ≤ 58.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-bromo-2-methyl-6-(trifluoromethyl)aniline;5-bromo-1-methyl-7-(trifluoromethyl)indazole;5-bromo-7-(trifluoromethyl)-1H-indazole;1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-7-(trifluoromethyl)indazole;2-methyl-6-(trifluoromethyl)aniline
CID 162250939
1-benzyl-5-bromoindazole;3-(1-benzylindazol-5-yl)butan-2-one;3-(1H-indazol-5-yl)butan-2-one
CID 123243885
5-bromo-1-cyclopropylindazole;5-bromo-1H-indazole;methane
CID 142559439
1-Methyl-3-(1-methylpyrazol-4-yl)-5-(3,3,4,4-tetramethyl-1lambda3,2,5-bromadioxolan-1-yl)indazole
CID 148891461
5-bromo-1H-indazole;2-[(5-bromoindazol-1-yl)methoxy]ethyl-trimethylsilane
CID 157109889
CID 157132507
CID 157132507
6-bromo-1H-indazole;6-bromo-1-methylindazole;6-bromo-2-methylindazole;methane
CID 157405483
5-bromo-1H-indazole;5-bromo-1-(oxan-2-yl)indazole;5-bromo-2-(oxan-2-yl)indazole;1-(oxan-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
CID 157563922
5-bromo-1-(cyclopropylmethyl)indazole;5-bromo-2-(cyclopropylmethyl)indazole;5-bromo-1H-indazole
CID 157599489
4-bromo-1H-indazole;2-(4-bromoindazol-1-yl)ethanol;2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-1-yl]ethanol
CID 157631216
4-bromo-1H-indazole;1-(4-bromoindazol-1-yl)ethanone;3-bromo-2-methylaniline;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indazole
CID 157640966
5-Bromo-1-methyl-3-(1-methylpyrazol-4-yl)indazole;1,1-dichloroethane;methane;1-methyl-3-(1-methylpyrazol-4-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole
CID 157681980

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Brc1ccc2[nH]ncc2c1.CC(C)n1ncc2cc(B3OC(C)(C)C(C)(C)O3)ccc21.CC(C)n1ncc2cc(Br)ccc21.
What is the InChIKey of 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?
The InChIKey is HVPOASMSDIKETJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23BN2O2.C10H11BrN2.C7H5BrN2/c1-11(2)19-14-8-7-13(9-12(14)10-18-19)17-20-15(3,4)16(5,6)21-17;1-7(2)13-10-4-3-9(11)5-8(10)6-12-13;8-6-1-2-7-5(3-6)4-9-10-7/h7-11H,1-6H3;3-7H,1-2H3;1-4H,(H,9,10).
What are the key properties of 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?
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 has a molecular weight of 722.34 g/mol, XLogP of 8.62, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 158600809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).