1-benzyl-3-(bromomethyl)-4,5,6,7-tetrahydroindazole

C15H17BrN2 — CID 10614502

IUPAC1-benzyl-3-(bromomethyl)-4,5,6,7-tetrahydroindazole
SMILESBrCc1nn(Cc2ccccc2)c2c1CCCC2
InChIInChI=1S/C15H17BrN2/c16-10-14-13-8-4-5-9-15(13)18(17-14)11-12-6-2-1-3-7-12/h1-3,6-7H,4-5,8-11H2
InChIKeyLODZHRHDZNNKIB-UHFFFAOYSA-N
MW305.22 g/mol
LogP3.71
Rot. Bonds3

About 1-benzyl-3-(bromomethyl)-4,5,6,7-tetrahydroindazole

1-benzyl-3-(bromomethyl)-4,5,6,7-tetrahydroindazole (PubChem CID 10614502) has the molecular formula C15H17BrN2 and a molecular weight of 305.22 g/mol. Its IUPAC name is 1-benzyl-3-(bromomethyl)-4,5,6,7-tetrahydroindazole.

Molecular Properties

Compound Name1-benzyl-3-(bromomethyl)-4,5,6,7-tetrahydroindazole
PubChem CID10614502
Molecular FormulaC15H17BrN2
Molecular Weight305.22 g/mol
Exact Mass304.06
IUPAC Name1-benzyl-3-(bromomethyl)-4,5,6,7-tetrahydroindazole
SMILESBrCc1nn(Cc2ccccc2)c2c1CCCC2
InChIInChI=1S/C15H17BrN2/c16-10-14-13-8-4-5-9-15(13)18(17-14)11-12-6-2-1-3-7-12/h1-3,6-7H,4-5,8-11H2
InChIKeyLODZHRHDZNNKIB-UHFFFAOYSA-N
XLogP3.71
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.22
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-(bromomethyl)-4,5,6,7-tetrahydroindazole?
The IUPAC name of 1-benzyl-3-(bromomethyl)-4,5,6,7-tetrahydroindazole (CID 10614502) is 1-benzyl-3-(bromomethyl)-4,5,6,7-tetrahydroindazole.
What is the SMILES notation for 1-benzyl-3-(bromomethyl)-4,5,6,7-tetrahydroindazole?
The canonical SMILES for 1-benzyl-3-(bromomethyl)-4,5,6,7-tetrahydroindazole is BrCc1nn(Cc2ccccc2)c2c1CCCC2.
What is the InChIKey of 1-benzyl-3-(bromomethyl)-4,5,6,7-tetrahydroindazole?
The InChIKey is LODZHRHDZNNKIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17BrN2/c16-10-14-13-8-4-5-9-15(13)18(17-14)11-12-6-2-1-3-7-12/h1-3,6-7H,4-5,8-11H2.
What are the key properties of 1-benzyl-3-(bromomethyl)-4,5,6,7-tetrahydroindazole?
1-benzyl-3-(bromomethyl)-4,5,6,7-tetrahydroindazole has a molecular weight of 305.22 g/mol, XLogP of 3.71, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-(bromomethyl)-4,5,6,7-tetrahydroindazole is sourced from PubChem (CID 10614502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).