5-bromo-6-chloro-1-pentylindazole

C12H14BrClN2 — CID 70957887

IUPAC5-bromo-6-chloro-1-pentylindazole
SMILESCCCCCn1ncc2cc(Br)c(Cl)cc21
InChIInChI=1S/C12H14BrClN2/c1-2-3-4-5-16-12-7-11(14)10(13)6-9(12)8-15-16/h6-8H,2-5H2,1H3
InChIKeyWVSVPTSLSMZLJV-UHFFFAOYSA-N
MW301.62 g/mol
LogP4.64
Rot. Bonds4

About 5-bromo-6-chloro-1-pentylindazole

5-bromo-6-chloro-1-pentylindazole (PubChem CID 70957887) has the molecular formula C12H14BrClN2 and a molecular weight of 301.62 g/mol. Its IUPAC name is 5-bromo-6-chloro-1-pentylindazole.

Molecular Properties

Compound Name5-bromo-6-chloro-1-pentylindazole
PubChem CID70957887
Molecular FormulaC12H14BrClN2
Molecular Weight301.62 g/mol
Exact Mass300.00
IUPAC Name5-bromo-6-chloro-1-pentylindazole
SMILESCCCCCn1ncc2cc(Br)c(Cl)cc21
InChIInChI=1S/C12H14BrClN2/c1-2-3-4-5-16-12-7-11(14)10(13)6-9(12)8-15-16/h6-8H,2-5H2,1H3
InChIKeyWVSVPTSLSMZLJV-UHFFFAOYSA-N
XLogP4.64
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.62
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-6-chloro-1-pentylindazole?
The IUPAC name of 5-bromo-6-chloro-1-pentylindazole (CID 70957887) is 5-bromo-6-chloro-1-pentylindazole.
What is the SMILES notation for 5-bromo-6-chloro-1-pentylindazole?
The canonical SMILES for 5-bromo-6-chloro-1-pentylindazole is CCCCCn1ncc2cc(Br)c(Cl)cc21.
What is the InChIKey of 5-bromo-6-chloro-1-pentylindazole?
The InChIKey is WVSVPTSLSMZLJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrClN2/c1-2-3-4-5-16-12-7-11(14)10(13)6-9(12)8-15-16/h6-8H,2-5H2,1H3.
What are the key properties of 5-bromo-6-chloro-1-pentylindazole?
5-bromo-6-chloro-1-pentylindazole has a molecular weight of 301.62 g/mol, XLogP of 4.64, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-6-chloro-1-pentylindazole is sourced from PubChem (CID 70957887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).