3-[4-bromo-1-(2-chloroethyl)-5-methylpyrazol-3-yl]pyridine

C11H11BrClN3 — CID 121211526

IUPAC3-[4-bromo-1-(2-chloroethyl)-5-methylpyrazol-3-yl]pyridine
SMILESCc1c(Br)c(-c2cccnc2)nn1CCCl
InChIInChI=1S/C11H11BrClN3/c1-8-10(12)11(15-16(8)6-4-13)9-3-2-5-14-7-9/h2-3,5,7H,4,6H2,1H3
InChIKeyLVLSRKFYDJTAJX-UHFFFAOYSA-N
MW300.59 g/mol
LogP3.25
Rot. Bonds3

About 3-[4-bromo-1-(2-chloroethyl)-5-methylpyrazol-3-yl]pyridine

3-[4-bromo-1-(2-chloroethyl)-5-methylpyrazol-3-yl]pyridine (PubChem CID 121211526) has the molecular formula C11H11BrClN3 and a molecular weight of 300.59 g/mol. Its IUPAC name is 3-[4-bromo-1-(2-chloroethyl)-5-methylpyrazol-3-yl]pyridine.

Molecular Properties

Compound Name3-[4-bromo-1-(2-chloroethyl)-5-methylpyrazol-3-yl]pyridine
PubChem CID121211526
Molecular FormulaC11H11BrClN3
Molecular Weight300.59 g/mol
Exact Mass298.98
IUPAC Name3-[4-bromo-1-(2-chloroethyl)-5-methylpyrazol-3-yl]pyridine
SMILESCc1c(Br)c(-c2cccnc2)nn1CCCl
InChIInChI=1S/C11H11BrClN3/c1-8-10(12)11(15-16(8)6-4-13)9-3-2-5-14-7-9/h2-3,5,7H,4,6H2,1H3
InChIKeyLVLSRKFYDJTAJX-UHFFFAOYSA-N
XLogP3.25
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.59
LogP ≤ 53.25
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 3-[4-bromo-1-(2-chloroethyl)-5-methylpyrazol-3-yl]pyridine?
The IUPAC name of 3-[4-bromo-1-(2-chloroethyl)-5-methylpyrazol-3-yl]pyridine (CID 121211526) is 3-[4-bromo-1-(2-chloroethyl)-5-methylpyrazol-3-yl]pyridine.
What is the SMILES notation for 3-[4-bromo-1-(2-chloroethyl)-5-methylpyrazol-3-yl]pyridine?
The canonical SMILES for 3-[4-bromo-1-(2-chloroethyl)-5-methylpyrazol-3-yl]pyridine is Cc1c(Br)c(-c2cccnc2)nn1CCCl.
What is the InChIKey of 3-[4-bromo-1-(2-chloroethyl)-5-methylpyrazol-3-yl]pyridine?
The InChIKey is LVLSRKFYDJTAJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrClN3/c1-8-10(12)11(15-16(8)6-4-13)9-3-2-5-14-7-9/h2-3,5,7H,4,6H2,1H3.
What are the key properties of 3-[4-bromo-1-(2-chloroethyl)-5-methylpyrazol-3-yl]pyridine?
3-[4-bromo-1-(2-chloroethyl)-5-methylpyrazol-3-yl]pyridine has a molecular weight of 300.59 g/mol, XLogP of 3.25, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-bromo-1-(2-chloroethyl)-5-methylpyrazol-3-yl]pyridine is sourced from PubChem (CID 121211526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).