5-bromo-1-propan-2-ylpyrazole

C6H9BrN2 — CID 56698885

IUPAC5-bromo-1-propan-2-ylpyrazole
SMILESCC(C)n1nccc1Br
InChIInChI=1S/C6H9BrN2/c1-5(2)9-6(7)3-4-8-9/h3-5H,1-2H3
InChIKeyOJWILTQCUWTJSI-UHFFFAOYSA-N
MW189.06 g/mol
LogP2.23
Rot. Bonds1

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

5-bromo-1-propan-2-ylpyrazole (PubChem CID 56698885) has the molecular formula C6H9BrN2 and a molecular weight of 189.06 g/mol. Its IUPAC name is 5-bromo-1-propan-2-ylpyrazole.

Molecular Properties

Compound Name5-bromo-1-propan-2-ylpyrazole
PubChem CID56698885
Molecular FormulaC6H9BrN2
Molecular Weight189.06 g/mol
Exact Mass187.99
IUPAC Name5-bromo-1-propan-2-ylpyrazole
SMILESCC(C)n1nccc1Br
InChIInChI=1S/C6H9BrN2/c1-5(2)9-6(7)3-4-8-9/h3-5H,1-2H3
InChIKeyOJWILTQCUWTJSI-UHFFFAOYSA-N
XLogP2.23
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.06
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-1-propan-2-ylpyrazole?
The IUPAC name of 5-bromo-1-propan-2-ylpyrazole (CID 56698885) is 5-bromo-1-propan-2-ylpyrazole.
What is the SMILES notation for 5-bromo-1-propan-2-ylpyrazole?
The canonical SMILES for 5-bromo-1-propan-2-ylpyrazole is CC(C)n1nccc1Br.
What is the InChIKey of 5-bromo-1-propan-2-ylpyrazole?
The InChIKey is OJWILTQCUWTJSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9BrN2/c1-5(2)9-6(7)3-4-8-9/h3-5H,1-2H3.
What are the key properties of 5-bromo-1-propan-2-ylpyrazole?
5-bromo-1-propan-2-ylpyrazole has a molecular weight of 189.06 g/mol, XLogP of 2.23, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-1-propan-2-ylpyrazole is sourced from PubChem (CID 56698885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).