5-bromo-4-chloro-1H-indazole;5-bromo-4-chloro-2-(2-methoxyethyl)indazole

C17H14Br2Cl2N4O — CID 170430837

IUPAC5-bromo-4-chloro-1H-indazole;5-bromo-4-chloro-2-(2-methoxyethyl)indazole
SMILESCOCCn1cc2c(Cl)c(Br)ccc2n1.Clc1c(Br)ccc2[nH]ncc12
InChIInChI=1S/C10H10BrClN2O.C7H4BrClN2/c1-15-5-4-14-6-7-9(13-14)3-2-8(11)10(7)12;8-5-1-2-6-4(7(5)9)3-10-11-6/h2-3,6H,4-5H2,1H3;1-3H,(H,10,11)
InChIKeyXVSHRDQYQKILTL-UHFFFAOYSA-N
MW521.04 g/mol
LogP6.08
Rot. Bonds3

About 5-bromo-4-chloro-1H-indazole;5-bromo-4-chloro-2-(2-methoxyethyl)indazole

5-bromo-4-chloro-1H-indazole;5-bromo-4-chloro-2-(2-methoxyethyl)indazole (PubChem CID 170430837) has the molecular formula C17H14Br2Cl2N4O and a molecular weight of 521.04 g/mol. Its IUPAC name is 5-bromo-4-chloro-1H-indazole;5-bromo-4-chloro-2-(2-methoxyethyl)indazole.

Molecular Properties

Compound Name5-bromo-4-chloro-1H-indazole;5-bromo-4-chloro-2-(2-methoxyethyl)indazole
PubChem CID170430837
Molecular FormulaC17H14Br2Cl2N4O
Molecular Weight521.04 g/mol
Exact Mass517.89
IUPAC Name5-bromo-4-chloro-1H-indazole;5-bromo-4-chloro-2-(2-methoxyethyl)indazole
SMILESCOCCn1cc2c(Cl)c(Br)ccc2n1.Clc1c(Br)ccc2[nH]ncc12
InChIInChI=1S/C10H10BrClN2O.C7H4BrClN2/c1-15-5-4-14-6-7-9(13-14)3-2-8(11)10(7)12;8-5-1-2-6-4(7(5)9)3-10-11-6/h2-3,6H,4-5H2,1H3;1-3H,(H,10,11)
InChIKeyXVSHRDQYQKILTL-UHFFFAOYSA-N
XLogP6.08
TPSA55.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.04
LogP ≤ 56.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-chloro-1H-indazole;5-bromo-4-chloro-2-(2-methoxyethyl)indazole?
The IUPAC name of 5-bromo-4-chloro-1H-indazole;5-bromo-4-chloro-2-(2-methoxyethyl)indazole (CID 170430837) is 5-bromo-4-chloro-1H-indazole;5-bromo-4-chloro-2-(2-methoxyethyl)indazole.
What is the SMILES notation for 5-bromo-4-chloro-1H-indazole;5-bromo-4-chloro-2-(2-methoxyethyl)indazole?
The canonical SMILES for 5-bromo-4-chloro-1H-indazole;5-bromo-4-chloro-2-(2-methoxyethyl)indazole is COCCn1cc2c(Cl)c(Br)ccc2n1.Clc1c(Br)ccc2[nH]ncc12.
What is the InChIKey of 5-bromo-4-chloro-1H-indazole;5-bromo-4-chloro-2-(2-methoxyethyl)indazole?
The InChIKey is XVSHRDQYQKILTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10BrClN2O.C7H4BrClN2/c1-15-5-4-14-6-7-9(13-14)3-2-8(11)10(7)12;8-5-1-2-6-4(7(5)9)3-10-11-6/h2-3,6H,4-5H2,1H3;1-3H,(H,10,11).
What are the key properties of 5-bromo-4-chloro-1H-indazole;5-bromo-4-chloro-2-(2-methoxyethyl)indazole?
5-bromo-4-chloro-1H-indazole;5-bromo-4-chloro-2-(2-methoxyethyl)indazole has a molecular weight of 521.04 g/mol, XLogP of 6.08, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-chloro-1H-indazole;5-bromo-4-chloro-2-(2-methoxyethyl)indazole is sourced from PubChem (CID 170430837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).