5-bromo-6-methyl-1-pentylindazole

C13H17BrN2 — CID 70957877

IUPAC5-bromo-6-methyl-1-pentylindazole
SMILESCCCCCn1ncc2cc(Br)c(C)cc21
InChIInChI=1S/C13H17BrN2/c1-3-4-5-6-16-13-7-10(2)12(14)8-11(13)9-15-16/h7-9H,3-6H2,1-2H3
InChIKeyZTTXMHVETPQYSP-UHFFFAOYSA-N
MW281.20 g/mol
LogP4.30
Rot. Bonds4

About 5-bromo-6-methyl-1-pentylindazole

5-bromo-6-methyl-1-pentylindazole (PubChem CID 70957877) has the molecular formula C13H17BrN2 and a molecular weight of 281.20 g/mol. Its IUPAC name is 5-bromo-6-methyl-1-pentylindazole.

Molecular Properties

Compound Name5-bromo-6-methyl-1-pentylindazole
PubChem CID70957877
Molecular FormulaC13H17BrN2
Molecular Weight281.20 g/mol
Exact Mass280.06
IUPAC Name5-bromo-6-methyl-1-pentylindazole
SMILESCCCCCn1ncc2cc(Br)c(C)cc21
InChIInChI=1S/C13H17BrN2/c1-3-4-5-6-16-13-7-10(2)12(14)8-11(13)9-15-16/h7-9H,3-6H2,1-2H3
InChIKeyZTTXMHVETPQYSP-UHFFFAOYSA-N
XLogP4.30
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.20
LogP ≤ 54.30
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-methyl-1-pentylindazole?
The IUPAC name of 5-bromo-6-methyl-1-pentylindazole (CID 70957877) is 5-bromo-6-methyl-1-pentylindazole.
What is the SMILES notation for 5-bromo-6-methyl-1-pentylindazole?
The canonical SMILES for 5-bromo-6-methyl-1-pentylindazole is CCCCCn1ncc2cc(Br)c(C)cc21.
What is the InChIKey of 5-bromo-6-methyl-1-pentylindazole?
The InChIKey is ZTTXMHVETPQYSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrN2/c1-3-4-5-6-16-13-7-10(2)12(14)8-11(13)9-15-16/h7-9H,3-6H2,1-2H3.
What are the key properties of 5-bromo-6-methyl-1-pentylindazole?
5-bromo-6-methyl-1-pentylindazole has a molecular weight of 281.20 g/mol, XLogP of 4.30, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-6-methyl-1-pentylindazole is sourced from PubChem (CID 70957877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).