3-bromo-1-butylpyrazole

C7H11BrN2 — CID 90102192

IUPAC3-bromo-1-butylpyrazole
SMILESCCCCn1ccc(Br)n1
InChIInChI=1S/C7H11BrN2/c1-2-3-5-10-6-4-7(8)9-10/h4,6H,2-3,5H2,1H3
InChIKeyOEVHVJXIQFBULZ-UHFFFAOYSA-N
MW203.08 g/mol
LogP2.45
Rot. Bonds3

About 3-bromo-1-butylpyrazole

3-bromo-1-butylpyrazole (PubChem CID 90102192) has the molecular formula C7H11BrN2 and a molecular weight of 203.08 g/mol. Its IUPAC name is 3-bromo-1-butylpyrazole.

Molecular Properties

Compound Name3-bromo-1-butylpyrazole
PubChem CID90102192
Molecular FormulaC7H11BrN2
Molecular Weight203.08 g/mol
Exact Mass202.01
IUPAC Name3-bromo-1-butylpyrazole
SMILESCCCCn1ccc(Br)n1
InChIInChI=1S/C7H11BrN2/c1-2-3-5-10-6-4-7(8)9-10/h4,6H,2-3,5H2,1H3
InChIKeyOEVHVJXIQFBULZ-UHFFFAOYSA-N
XLogP2.45
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.08
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-1-butylpyrazole?
The IUPAC name of 3-bromo-1-butylpyrazole (CID 90102192) is 3-bromo-1-butylpyrazole.
What is the SMILES notation for 3-bromo-1-butylpyrazole?
The canonical SMILES for 3-bromo-1-butylpyrazole is CCCCn1ccc(Br)n1.
What is the InChIKey of 3-bromo-1-butylpyrazole?
The InChIKey is OEVHVJXIQFBULZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11BrN2/c1-2-3-5-10-6-4-7(8)9-10/h4,6H,2-3,5H2,1H3.
What are the key properties of 3-bromo-1-butylpyrazole?
3-bromo-1-butylpyrazole has a molecular weight of 203.08 g/mol, XLogP of 2.45, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-1-butylpyrazole is sourced from PubChem (CID 90102192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).