4-bromo-1-hexylpyrazole

C9H15BrN2 — CID 61029695

IUPAC4-bromo-1-hexylpyrazole
SMILESCCCCCCn1cc(Br)cn1
InChIInChI=1S/C9H15BrN2/c1-2-3-4-5-6-12-8-9(10)7-11-12/h7-8H,2-6H2,1H3
InChIKeyAHFIPMQOKZWMPI-UHFFFAOYSA-N
MW231.14 g/mol
LogP3.23
Rot. Bonds5

About 4-bromo-1-hexylpyrazole

4-bromo-1-hexylpyrazole (PubChem CID 61029695) has the molecular formula C9H15BrN2 and a molecular weight of 231.14 g/mol. Its IUPAC name is 4-bromo-1-hexylpyrazole.

Molecular Properties

Compound Name4-bromo-1-hexylpyrazole
PubChem CID61029695
Molecular FormulaC9H15BrN2
Molecular Weight231.14 g/mol
Exact Mass230.04
IUPAC Name4-bromo-1-hexylpyrazole
SMILESCCCCCCn1cc(Br)cn1
InChIInChI=1S/C9H15BrN2/c1-2-3-4-5-6-12-8-9(10)7-11-12/h7-8H,2-6H2,1H3
InChIKeyAHFIPMQOKZWMPI-UHFFFAOYSA-N
XLogP3.23
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.14
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-hexylpyrazole?
The IUPAC name of 4-bromo-1-hexylpyrazole (CID 61029695) is 4-bromo-1-hexylpyrazole.
What is the SMILES notation for 4-bromo-1-hexylpyrazole?
The canonical SMILES for 4-bromo-1-hexylpyrazole is CCCCCCn1cc(Br)cn1.
What is the InChIKey of 4-bromo-1-hexylpyrazole?
The InChIKey is AHFIPMQOKZWMPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15BrN2/c1-2-3-4-5-6-12-8-9(10)7-11-12/h7-8H,2-6H2,1H3.
What are the key properties of 4-bromo-1-hexylpyrazole?
4-bromo-1-hexylpyrazole has a molecular weight of 231.14 g/mol, XLogP of 3.23, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-hexylpyrazole is sourced from PubChem (CID 61029695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).