5-bromo-4-chloro-2-ethylindazole;(4-chloro-2-ethylindazol-5-yl)boronic acid

C18H18BBrCl2N4O2 — CID 159669446

IUPAC5-bromo-4-chloro-2-ethylindazole;(4-chloro-2-ethylindazol-5-yl)boronic acid
SMILESCCn1cc2c(Cl)c(B(O)O)ccc2n1.CCn1cc2c(Cl)c(Br)ccc2n1
InChIInChI=1S/C9H10BClN2O2.C9H8BrClN2/c1-2-13-5-6-8(12-13)4-3-7(9(6)11)10(14)15;1-2-13-5-6-8(12-13)4-3-7(10)9(6)11/h3-5,14-15H,2H2,1H3;3-5H,2H2,1H3
InChIKeyMTUUVALVCOBQST-UHFFFAOYSA-N
MW483.99 g/mol
LogP3.86
Rot. Bonds3

About 5-bromo-4-chloro-2-ethylindazole;(4-chloro-2-ethylindazol-5-yl)boronic acid

5-bromo-4-chloro-2-ethylindazole;(4-chloro-2-ethylindazol-5-yl)boronic acid (PubChem CID 159669446) has the molecular formula C18H18BBrCl2N4O2 and a molecular weight of 483.99 g/mol. Its IUPAC name is 5-bromo-4-chloro-2-ethylindazole;(4-chloro-2-ethylindazol-5-yl)boronic acid.

Molecular Properties

Compound Name5-bromo-4-chloro-2-ethylindazole;(4-chloro-2-ethylindazol-5-yl)boronic acid
PubChem CID159669446
Molecular FormulaC18H18BBrCl2N4O2
Molecular Weight483.99 g/mol
Exact Mass482.01
IUPAC Name5-bromo-4-chloro-2-ethylindazole;(4-chloro-2-ethylindazol-5-yl)boronic acid
SMILESCCn1cc2c(Cl)c(B(O)O)ccc2n1.CCn1cc2c(Cl)c(Br)ccc2n1
InChIInChI=1S/C9H10BClN2O2.C9H8BrClN2/c1-2-13-5-6-8(12-13)4-3-7(9(6)11)10(14)15;1-2-13-5-6-8(12-13)4-3-7(10)9(6)11/h3-5,14-15H,2H2,1H3;3-5H,2H2,1H3
InChIKeyMTUUVALVCOBQST-UHFFFAOYSA-N
XLogP3.86
TPSA76.10 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.99
LogP ≤ 53.86
H-Bond Donors ≤ 52
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-(fluoromethyl)indazole
CID 146307863
5-Bromo-4-chloro-2-(difluoromethyl)indazole
CID 164860271
5-Bromo-4-chloro-1-(difluoromethyl)indazole
CID 164860445
5-Bromo-2-(4-chlorobenzyl)-2H-indazole
CID 59148136
5-Bromo-4-chloro-1-phenylindazole
CID 59437254
5-Bromo-6-chloro-1-pentylindazole
CID 70957887
5-Bromo-4-chloro-1-methyl-1H-indazole
CID 84705237
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
5-Bromo-2-tert-butyl-4-chloroindazole
CID 146308001
5-Bromo-4-chloro-2-(2-methoxyethyl)-2H-indazole
CID 146308008

Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-chloro-2-ethylindazole;(4-chloro-2-ethylindazol-5-yl)boronic acid?
The IUPAC name of 5-bromo-4-chloro-2-ethylindazole;(4-chloro-2-ethylindazol-5-yl)boronic acid (CID 159669446) is 5-bromo-4-chloro-2-ethylindazole;(4-chloro-2-ethylindazol-5-yl)boronic acid.
What is the SMILES notation for 5-bromo-4-chloro-2-ethylindazole;(4-chloro-2-ethylindazol-5-yl)boronic acid?
The canonical SMILES for 5-bromo-4-chloro-2-ethylindazole;(4-chloro-2-ethylindazol-5-yl)boronic acid is CCn1cc2c(Cl)c(B(O)O)ccc2n1.CCn1cc2c(Cl)c(Br)ccc2n1.
What is the InChIKey of 5-bromo-4-chloro-2-ethylindazole;(4-chloro-2-ethylindazol-5-yl)boronic acid?
The InChIKey is MTUUVALVCOBQST-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10BClN2O2.C9H8BrClN2/c1-2-13-5-6-8(12-13)4-3-7(9(6)11)10(14)15;1-2-13-5-6-8(12-13)4-3-7(10)9(6)11/h3-5,14-15H,2H2,1H3;3-5H,2H2,1H3.
What are the key properties of 5-bromo-4-chloro-2-ethylindazole;(4-chloro-2-ethylindazol-5-yl)boronic acid?
5-bromo-4-chloro-2-ethylindazole;(4-chloro-2-ethylindazol-5-yl)boronic acid has a molecular weight of 483.99 g/mol, XLogP of 3.86, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-chloro-2-ethylindazole;(4-chloro-2-ethylindazol-5-yl)boronic acid is sourced from PubChem (CID 159669446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).