5-[(E)-2-(4-bromo-1-methylpyrazol-3-yl)ethenyl]-1-methyl-2H-pyridine

C12H14BrN3 — CID 90289500

IUPAC5-[(E)-2-(4-bromo-1-methylpyrazol-3-yl)ethenyl]-1-methyl-2H-pyridine
SMILESCN1C=C(/C=C/c2nn(C)cc2Br)C=CC1
InChIInChI=1S/C12H14BrN3/c1-15-7-3-4-10(8-15)5-6-12-11(13)9-16(2)14-12/h3-6,8-9H,7H2,1-2H3/b6-5+
InChIKeyLBYLKIDGBUWDKY-AATRIKPKSA-N
MW280.17 g/mol
LogP2.58
Rot. Bonds2

About 5-[(E)-2-(4-bromo-1-methylpyrazol-3-yl)ethenyl]-1-methyl-2H-pyridine

5-[(E)-2-(4-bromo-1-methylpyrazol-3-yl)ethenyl]-1-methyl-2H-pyridine (PubChem CID 90289500) has the molecular formula C12H14BrN3 and a molecular weight of 280.17 g/mol. Its IUPAC name is 5-[(E)-2-(4-bromo-1-methylpyrazol-3-yl)ethenyl]-1-methyl-2H-pyridine.

Molecular Properties

Compound Name5-[(E)-2-(4-bromo-1-methylpyrazol-3-yl)ethenyl]-1-methyl-2H-pyridine
PubChem CID90289500
Molecular FormulaC12H14BrN3
Molecular Weight280.17 g/mol
Exact Mass279.04
IUPAC Name5-[(E)-2-(4-bromo-1-methylpyrazol-3-yl)ethenyl]-1-methyl-2H-pyridine
SMILESCN1C=C(/C=C/c2nn(C)cc2Br)C=CC1
InChIInChI=1S/C12H14BrN3/c1-15-7-3-4-10(8-15)5-6-12-11(13)9-16(2)14-12/h3-6,8-9H,7H2,1-2H3/b6-5+
InChIKeyLBYLKIDGBUWDKY-AATRIKPKSA-N
XLogP2.58
TPSA21.06 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 ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-[(E)-2-(4-bromo-1-methylpyrazol-3-yl)ethenyl]-1-methyl-2H-pyridine?
The IUPAC name of 5-[(E)-2-(4-bromo-1-methylpyrazol-3-yl)ethenyl]-1-methyl-2H-pyridine (CID 90289500) is 5-[(E)-2-(4-bromo-1-methylpyrazol-3-yl)ethenyl]-1-methyl-2H-pyridine.
What is the SMILES notation for 5-[(E)-2-(4-bromo-1-methylpyrazol-3-yl)ethenyl]-1-methyl-2H-pyridine?
The canonical SMILES for 5-[(E)-2-(4-bromo-1-methylpyrazol-3-yl)ethenyl]-1-methyl-2H-pyridine is CN1C=C(/C=C/c2nn(C)cc2Br)C=CC1.
What is the InChIKey of 5-[(E)-2-(4-bromo-1-methylpyrazol-3-yl)ethenyl]-1-methyl-2H-pyridine?
The InChIKey is LBYLKIDGBUWDKY-AATRIKPKSA-N. The full InChI is InChI=1S/C12H14BrN3/c1-15-7-3-4-10(8-15)5-6-12-11(13)9-16(2)14-12/h3-6,8-9H,7H2,1-2H3/b6-5+.
What are the key properties of 5-[(E)-2-(4-bromo-1-methylpyrazol-3-yl)ethenyl]-1-methyl-2H-pyridine?
5-[(E)-2-(4-bromo-1-methylpyrazol-3-yl)ethenyl]-1-methyl-2H-pyridine has a molecular weight of 280.17 g/mol, XLogP of 2.58, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(E)-2-(4-bromo-1-methylpyrazol-3-yl)ethenyl]-1-methyl-2H-pyridine is sourced from PubChem (CID 90289500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).