5-bromo-4-chloro-2-methylindazole;4-chloro-2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole

C22H24BBrCl2N4O2 — CID 159882701

IUPAC5-bromo-4-chloro-2-methylindazole;4-chloro-2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole
SMILESCn1cc2c(Cl)c(B3OC(C)(C)C(C)(C)O3)ccc2n1.Cn1cc2c(Cl)c(Br)ccc2n1
InChIInChI=1S/C14H18BClN2O2.C8H6BrClN2/c1-13(2)14(3,4)20-15(19-13)10-6-7-11-9(12(10)16)8-18(5)17-11;1-12-4-5-7(11-12)3-2-6(9)8(5)10/h6-8H,1-5H3;2-4H,1H3
InChIKeyNTSNRZUBSUHOLC-UHFFFAOYSA-N
MW538.08 g/mol
LogP5.52
Rot. Bonds1

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

5-bromo-4-chloro-2-methylindazole;4-chloro-2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole (PubChem CID 159882701) has the molecular formula C22H24BBrCl2N4O2 and a molecular weight of 538.08 g/mol. Its IUPAC name is 5-bromo-4-chloro-2-methylindazole;4-chloro-2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole.

Molecular Properties

Compound Name5-bromo-4-chloro-2-methylindazole;4-chloro-2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole
PubChem CID159882701
Molecular FormulaC22H24BBrCl2N4O2
Molecular Weight538.08 g/mol
Exact Mass536.06
IUPAC Name5-bromo-4-chloro-2-methylindazole;4-chloro-2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole
SMILESCn1cc2c(Cl)c(B3OC(C)(C)C(C)(C)O3)ccc2n1.Cn1cc2c(Cl)c(Br)ccc2n1
InChIInChI=1S/C14H18BClN2O2.C8H6BrClN2/c1-13(2)14(3,4)20-15(19-13)10-6-7-11-9(12(10)16)8-18(5)17-11;1-12-4-5-7(11-12)3-2-6(9)8(5)10/h6-8H,1-5H3;2-4H,1H3
InChIKeyNTSNRZUBSUHOLC-UHFFFAOYSA-N
XLogP5.52
TPSA54.10 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.08
LogP ≤ 55.52
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-4-chloro-2-ethyl-2H-indazole
CID 146307837
1-(5-Bromo-4-chloro-2H-indazol-2-yl)-2-methylpropan-2-ol
CID 146307891
5-Bromo-4-chloro-2-methyl-2H-indazole
CID 146307905
1-Methyl-3-(1-methylpyrazol-4-yl)-5-(3,3,4,4-tetramethyl-1lambda3,2,5-bromadioxolan-1-yl)indazole
CID 148891461
4-Chloro-2-[(1-methylpyrazol-3-yl)methyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole
CID 150248816
4-Chloro-2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole
CID 150405149
5-Bromo-4-chloro-2-[(1-methylpyrazol-3-yl)methyl]indazole
CID 150972694
4-Chloro-2-ethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2H-indazole
CID 151821859
4-Chloro-2-propan-2-yl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole
CID 152192235
5-Bromo-4-chloro-2-propan-2-ylindazole
CID 152460100
5-bromo-4-chloro-2-ethylindazole;5-bromo-4-chloro-1H-indazole
CID 157343017
5-Bromo-3,4-dichloro-2-methylindazole;(3,4-dichloro-2-methylindazol-5-yl)boronic acid
CID 157380115

Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-chloro-2-methylindazole;4-chloro-2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole?
The IUPAC name of 5-bromo-4-chloro-2-methylindazole;4-chloro-2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole (CID 159882701) is 5-bromo-4-chloro-2-methylindazole;4-chloro-2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole.
What is the SMILES notation for 5-bromo-4-chloro-2-methylindazole;4-chloro-2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole?
The canonical SMILES for 5-bromo-4-chloro-2-methylindazole;4-chloro-2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole is Cn1cc2c(Cl)c(B3OC(C)(C)C(C)(C)O3)ccc2n1.Cn1cc2c(Cl)c(Br)ccc2n1.
What is the InChIKey of 5-bromo-4-chloro-2-methylindazole;4-chloro-2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole?
The InChIKey is NTSNRZUBSUHOLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BClN2O2.C8H6BrClN2/c1-13(2)14(3,4)20-15(19-13)10-6-7-11-9(12(10)16)8-18(5)17-11;1-12-4-5-7(11-12)3-2-6(9)8(5)10/h6-8H,1-5H3;2-4H,1H3.
What are the key properties of 5-bromo-4-chloro-2-methylindazole;4-chloro-2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole?
5-bromo-4-chloro-2-methylindazole;4-chloro-2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole has a molecular weight of 538.08 g/mol, XLogP of 5.52, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-chloro-2-methylindazole;4-chloro-2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole is sourced from PubChem (CID 159882701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).