4-bromo-1-butan-2-ylpyrazole

C7H11BrN2 — CID 50987820

IUPAC4-bromo-1-butan-2-ylpyrazole
SMILESCCC(C)n1cc(Br)cn1
InChIInChI=1S/C7H11BrN2/c1-3-6(2)10-5-7(8)4-9-10/h4-6H,3H2,1-2H3
InChIKeyQBGURVIJWFJGNZ-UHFFFAOYSA-N
MW203.08 g/mol
LogP2.62
Rot. Bonds2

About 4-bromo-1-butan-2-ylpyrazole

4-bromo-1-butan-2-ylpyrazole (PubChem CID 50987820) has the molecular formula C7H11BrN2 and a molecular weight of 203.08 g/mol. Its IUPAC name is 4-bromo-1-butan-2-ylpyrazole.

Molecular Properties

Compound Name4-bromo-1-butan-2-ylpyrazole
PubChem CID50987820
Molecular FormulaC7H11BrN2
Molecular Weight203.08 g/mol
Exact Mass202.01
IUPAC Name4-bromo-1-butan-2-ylpyrazole
SMILESCCC(C)n1cc(Br)cn1
InChIInChI=1S/C7H11BrN2/c1-3-6(2)10-5-7(8)4-9-10/h4-6H,3H2,1-2H3
InChIKeyQBGURVIJWFJGNZ-UHFFFAOYSA-N
XLogP2.62
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.08
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-butan-2-ylpyrazole?
The IUPAC name of 4-bromo-1-butan-2-ylpyrazole (CID 50987820) is 4-bromo-1-butan-2-ylpyrazole.
What is the SMILES notation for 4-bromo-1-butan-2-ylpyrazole?
The canonical SMILES for 4-bromo-1-butan-2-ylpyrazole is CCC(C)n1cc(Br)cn1.
What is the InChIKey of 4-bromo-1-butan-2-ylpyrazole?
The InChIKey is QBGURVIJWFJGNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11BrN2/c1-3-6(2)10-5-7(8)4-9-10/h4-6H,3H2,1-2H3.
What are the key properties of 4-bromo-1-butan-2-ylpyrazole?
4-bromo-1-butan-2-ylpyrazole has a molecular weight of 203.08 g/mol, XLogP of 2.62, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-butan-2-ylpyrazole is sourced from PubChem (CID 50987820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).