5-bromo-3-ethyl-1-propan-2-ylpyrazole

C8H13BrN2 — CID 130115872

IUPAC5-bromo-3-ethyl-1-propan-2-ylpyrazole
SMILESCCc1cc(Br)n(C(C)C)n1
InChIInChI=1S/C8H13BrN2/c1-4-7-5-8(9)11(10-7)6(2)3/h5-6H,4H2,1-3H3
InChIKeyXAGMSLWGDOXZOK-UHFFFAOYSA-N
MW217.11 g/mol
LogP2.79
Rot. Bonds2

About 5-bromo-3-ethyl-1-propan-2-ylpyrazole

5-bromo-3-ethyl-1-propan-2-ylpyrazole (PubChem CID 130115872) has the molecular formula C8H13BrN2 and a molecular weight of 217.11 g/mol. Its IUPAC name is 5-bromo-3-ethyl-1-propan-2-ylpyrazole.

Molecular Properties

Compound Name5-bromo-3-ethyl-1-propan-2-ylpyrazole
PubChem CID130115872
Molecular FormulaC8H13BrN2
Molecular Weight217.11 g/mol
Exact Mass216.03
IUPAC Name5-bromo-3-ethyl-1-propan-2-ylpyrazole
SMILESCCc1cc(Br)n(C(C)C)n1
InChIInChI=1S/C8H13BrN2/c1-4-7-5-8(9)11(10-7)6(2)3/h5-6H,4H2,1-3H3
InChIKeyXAGMSLWGDOXZOK-UHFFFAOYSA-N
XLogP2.79
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.11
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-ethyl-1-propan-2-ylpyrazole?
The IUPAC name of 5-bromo-3-ethyl-1-propan-2-ylpyrazole (CID 130115872) is 5-bromo-3-ethyl-1-propan-2-ylpyrazole.
What is the SMILES notation for 5-bromo-3-ethyl-1-propan-2-ylpyrazole?
The canonical SMILES for 5-bromo-3-ethyl-1-propan-2-ylpyrazole is CCc1cc(Br)n(C(C)C)n1.
What is the InChIKey of 5-bromo-3-ethyl-1-propan-2-ylpyrazole?
The InChIKey is XAGMSLWGDOXZOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13BrN2/c1-4-7-5-8(9)11(10-7)6(2)3/h5-6H,4H2,1-3H3.
What are the key properties of 5-bromo-3-ethyl-1-propan-2-ylpyrazole?
5-bromo-3-ethyl-1-propan-2-ylpyrazole has a molecular weight of 217.11 g/mol, XLogP of 2.79, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-ethyl-1-propan-2-ylpyrazole is sourced from PubChem (CID 130115872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).