2-[2-[4-(chloromethyl)-3,5-dimethylpyrazol-1-yl]ethyl]pyridine

C13H16ClN3 — CID 60893202

IUPAC2-[2-[4-(chloromethyl)-3,5-dimethylpyrazol-1-yl]ethyl]pyridine
SMILESCc1nn(CCc2ccccn2)c(C)c1CCl
InChIInChI=1S/C13H16ClN3/c1-10-13(9-14)11(2)17(16-10)8-6-12-5-3-4-7-15-12/h3-5,7H,6,8-9H2,1-2H3
InChIKeyBRJBVHQMGCUDQC-UHFFFAOYSA-N
MW249.74 g/mol
LogP2.88
Rot. Bonds4

About 2-[2-[4-(chloromethyl)-3,5-dimethylpyrazol-1-yl]ethyl]pyridine

2-[2-[4-(chloromethyl)-3,5-dimethylpyrazol-1-yl]ethyl]pyridine (PubChem CID 60893202) has the molecular formula C13H16ClN3 and a molecular weight of 249.74 g/mol. Its IUPAC name is 2-[2-[4-(chloromethyl)-3,5-dimethylpyrazol-1-yl]ethyl]pyridine.

Molecular Properties

Compound Name2-[2-[4-(chloromethyl)-3,5-dimethylpyrazol-1-yl]ethyl]pyridine
PubChem CID60893202
Molecular FormulaC13H16ClN3
Molecular Weight249.74 g/mol
Exact Mass249.10
IUPAC Name2-[2-[4-(chloromethyl)-3,5-dimethylpyrazol-1-yl]ethyl]pyridine
SMILESCc1nn(CCc2ccccn2)c(C)c1CCl
InChIInChI=1S/C13H16ClN3/c1-10-13(9-14)11(2)17(16-10)8-6-12-5-3-4-7-15-12/h3-5,7H,6,8-9H2,1-2H3
InChIKeyBRJBVHQMGCUDQC-UHFFFAOYSA-N
XLogP2.88
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.74
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 2-[2-[4-(chloromethyl)-3,5-dimethylpyrazol-1-yl]ethyl]pyridine?
The IUPAC name of 2-[2-[4-(chloromethyl)-3,5-dimethylpyrazol-1-yl]ethyl]pyridine (CID 60893202) is 2-[2-[4-(chloromethyl)-3,5-dimethylpyrazol-1-yl]ethyl]pyridine.
What is the SMILES notation for 2-[2-[4-(chloromethyl)-3,5-dimethylpyrazol-1-yl]ethyl]pyridine?
The canonical SMILES for 2-[2-[4-(chloromethyl)-3,5-dimethylpyrazol-1-yl]ethyl]pyridine is Cc1nn(CCc2ccccn2)c(C)c1CCl.
What is the InChIKey of 2-[2-[4-(chloromethyl)-3,5-dimethylpyrazol-1-yl]ethyl]pyridine?
The InChIKey is BRJBVHQMGCUDQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClN3/c1-10-13(9-14)11(2)17(16-10)8-6-12-5-3-4-7-15-12/h3-5,7H,6,8-9H2,1-2H3.
What are the key properties of 2-[2-[4-(chloromethyl)-3,5-dimethylpyrazol-1-yl]ethyl]pyridine?
2-[2-[4-(chloromethyl)-3,5-dimethylpyrazol-1-yl]ethyl]pyridine has a molecular weight of 249.74 g/mol, XLogP of 2.88, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-(chloromethyl)-3,5-dimethylpyrazol-1-yl]ethyl]pyridine is sourced from PubChem (CID 60893202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).