5-(bromomethyl)-2-(3,5-dimethylpyrazol-1-yl)-3-methylpyridine

C12H14BrN3 — CID 107085726

IUPAC5-(bromomethyl)-2-(3,5-dimethylpyrazol-1-yl)-3-methylpyridine
SMILESCc1cc(C)n(-c2ncc(CBr)cc2C)n1
InChIInChI=1S/C12H14BrN3/c1-8-4-11(6-13)7-14-12(8)16-10(3)5-9(2)15-16/h4-5,7H,6H2,1-3H3
InChIKeyLEBXAHWTYDVJQH-UHFFFAOYSA-N
MW280.17 g/mol
LogP3.09
Rot. Bonds2

About 5-(bromomethyl)-2-(3,5-dimethylpyrazol-1-yl)-3-methylpyridine

5-(bromomethyl)-2-(3,5-dimethylpyrazol-1-yl)-3-methylpyridine (PubChem CID 107085726) has the molecular formula C12H14BrN3 and a molecular weight of 280.17 g/mol. Its IUPAC name is 5-(bromomethyl)-2-(3,5-dimethylpyrazol-1-yl)-3-methylpyridine.

Molecular Properties

Compound Name5-(bromomethyl)-2-(3,5-dimethylpyrazol-1-yl)-3-methylpyridine
PubChem CID107085726
Molecular FormulaC12H14BrN3
Molecular Weight280.17 g/mol
Exact Mass279.04
IUPAC Name5-(bromomethyl)-2-(3,5-dimethylpyrazol-1-yl)-3-methylpyridine
SMILESCc1cc(C)n(-c2ncc(CBr)cc2C)n1
InChIInChI=1S/C12H14BrN3/c1-8-4-11(6-13)7-14-12(8)16-10(3)5-9(2)15-16/h4-5,7H,6H2,1-3H3
InChIKeyLEBXAHWTYDVJQH-UHFFFAOYSA-N
XLogP3.09
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.17
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 5-(bromomethyl)-2-(3,5-dimethylpyrazol-1-yl)-3-methylpyridine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-(bromomethyl)-2-(3,5-dimethylpyrazol-1-yl)-3-methylpyridine?
The IUPAC name of 5-(bromomethyl)-2-(3,5-dimethylpyrazol-1-yl)-3-methylpyridine (CID 107085726) is 5-(bromomethyl)-2-(3,5-dimethylpyrazol-1-yl)-3-methylpyridine.
What is the SMILES notation for 5-(bromomethyl)-2-(3,5-dimethylpyrazol-1-yl)-3-methylpyridine?
The canonical SMILES for 5-(bromomethyl)-2-(3,5-dimethylpyrazol-1-yl)-3-methylpyridine is Cc1cc(C)n(-c2ncc(CBr)cc2C)n1.
What is the InChIKey of 5-(bromomethyl)-2-(3,5-dimethylpyrazol-1-yl)-3-methylpyridine?
The InChIKey is LEBXAHWTYDVJQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrN3/c1-8-4-11(6-13)7-14-12(8)16-10(3)5-9(2)15-16/h4-5,7H,6H2,1-3H3.
What are the key properties of 5-(bromomethyl)-2-(3,5-dimethylpyrazol-1-yl)-3-methylpyridine?
5-(bromomethyl)-2-(3,5-dimethylpyrazol-1-yl)-3-methylpyridine has a molecular weight of 280.17 g/mol, XLogP of 3.09, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(bromomethyl)-2-(3,5-dimethylpyrazol-1-yl)-3-methylpyridine is sourced from PubChem (CID 107085726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).