4-bromo-1-prop-2-enylpyrazole

C6H7BrN2 — CID 50987371

IUPAC4-bromo-1-prop-2-enylpyrazole
SMILESC=CCn1cc(Br)cn1
InChIInChI=1S/C6H7BrN2/c1-2-3-9-5-6(7)4-8-9/h2,4-5H,1,3H2
InChIKeyKMMQAURXVMBQLW-UHFFFAOYSA-N
MW187.04 g/mol
LogP1.83
Rot. Bonds2

About 4-bromo-1-prop-2-enylpyrazole

4-bromo-1-prop-2-enylpyrazole (PubChem CID 50987371) has the molecular formula C6H7BrN2 and a molecular weight of 187.04 g/mol. Its IUPAC name is 4-bromo-1-prop-2-enylpyrazole.

Molecular Properties

Compound Name4-bromo-1-prop-2-enylpyrazole
PubChem CID50987371
Molecular FormulaC6H7BrN2
Molecular Weight187.04 g/mol
Exact Mass185.98
IUPAC Name4-bromo-1-prop-2-enylpyrazole
SMILESC=CCn1cc(Br)cn1
InChIInChI=1S/C6H7BrN2/c1-2-3-9-5-6(7)4-8-9/h2,4-5H,1,3H2
InChIKeyKMMQAURXVMBQLW-UHFFFAOYSA-N
XLogP1.83
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
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

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-prop-2-enylpyrazole?
The IUPAC name of 4-bromo-1-prop-2-enylpyrazole (CID 50987371) is 4-bromo-1-prop-2-enylpyrazole.
What is the SMILES notation for 4-bromo-1-prop-2-enylpyrazole?
The canonical SMILES for 4-bromo-1-prop-2-enylpyrazole is C=CCn1cc(Br)cn1.
What is the InChIKey of 4-bromo-1-prop-2-enylpyrazole?
The InChIKey is KMMQAURXVMBQLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7BrN2/c1-2-3-9-5-6(7)4-8-9/h2,4-5H,1,3H2.
What are the key properties of 4-bromo-1-prop-2-enylpyrazole?
4-bromo-1-prop-2-enylpyrazole has a molecular weight of 187.04 g/mol, XLogP of 1.83, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-prop-2-enylpyrazole is sourced from PubChem (CID 50987371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).