4-bromo-3-ethenyl-1-methylpyrazole

C6H7BrN2 — CID 139460961

IUPAC4-bromo-3-ethenyl-1-methylpyrazole
SMILESC=Cc1nn(C)cc1Br
InChIInChI=1S/C6H7BrN2/c1-3-6-5(7)4-9(2)8-6/h3-4H,1H2,2H3
InChIKeyQCMNGBJDUZFLEU-UHFFFAOYSA-N
MW187.04 g/mol
LogP1.83
Rot. Bonds1

About 4-bromo-3-ethenyl-1-methylpyrazole

4-bromo-3-ethenyl-1-methylpyrazole (PubChem CID 139460961) has the molecular formula C6H7BrN2 and a molecular weight of 187.04 g/mol. Its IUPAC name is 4-bromo-3-ethenyl-1-methylpyrazole.

Molecular Properties

Compound Name4-bromo-3-ethenyl-1-methylpyrazole
PubChem CID139460961
Molecular FormulaC6H7BrN2
Molecular Weight187.04 g/mol
Exact Mass185.98
IUPAC Name4-bromo-3-ethenyl-1-methylpyrazole
SMILESC=Cc1nn(C)cc1Br
InChIInChI=1S/C6H7BrN2/c1-3-6-5(7)4-9(2)8-6/h3-4H,1H2,2H3
InChIKeyQCMNGBJDUZFLEU-UHFFFAOYSA-N
XLogP1.83
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.04
LogP ≤ 51.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-ethenyl-1-methylpyrazole?
The IUPAC name of 4-bromo-3-ethenyl-1-methylpyrazole (CID 139460961) is 4-bromo-3-ethenyl-1-methylpyrazole.
What is the SMILES notation for 4-bromo-3-ethenyl-1-methylpyrazole?
The canonical SMILES for 4-bromo-3-ethenyl-1-methylpyrazole is C=Cc1nn(C)cc1Br.
What is the InChIKey of 4-bromo-3-ethenyl-1-methylpyrazole?
The InChIKey is QCMNGBJDUZFLEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7BrN2/c1-3-6-5(7)4-9(2)8-6/h3-4H,1H2,2H3.
What are the key properties of 4-bromo-3-ethenyl-1-methylpyrazole?
4-bromo-3-ethenyl-1-methylpyrazole has a molecular weight of 187.04 g/mol, XLogP of 1.83, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-ethenyl-1-methylpyrazole is sourced from PubChem (CID 139460961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).