5-hexyl-1H-pyrazole;hydrobromide

C9H17BrN2 — CID 174992148

IUPAC5-hexyl-1H-pyrazole;hydrobromide
SMILESBr.CCCCCCc1ccn[nH]1
InChIInChI=1S/C9H16N2.BrH/c1-2-3-4-5-6-9-7-8-10-11-9;/h7-8H,2-6H2,1H3,(H,10,11);1H
InChIKeyVTZQXHOMZVQWMW-UHFFFAOYSA-N
MW233.15 g/mol
LogP3.11
Rot. Bonds5

About 5-hexyl-1H-pyrazole;hydrobromide

5-hexyl-1H-pyrazole;hydrobromide (PubChem CID 174992148) has the molecular formula C9H17BrN2 and a molecular weight of 233.15 g/mol. Its IUPAC name is 5-hexyl-1H-pyrazole;hydrobromide.

Molecular Properties

Compound Name5-hexyl-1H-pyrazole;hydrobromide
PubChem CID174992148
Molecular FormulaC9H17BrN2
Molecular Weight233.15 g/mol
Exact Mass232.06
IUPAC Name5-hexyl-1H-pyrazole;hydrobromide
SMILESBr.CCCCCCc1ccn[nH]1
InChIInChI=1S/C9H16N2.BrH/c1-2-3-4-5-6-9-7-8-10-11-9;/h7-8H,2-6H2,1H3,(H,10,11);1H
InChIKeyVTZQXHOMZVQWMW-UHFFFAOYSA-N
XLogP3.11
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.15
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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5-[4-(furan-2-yl)butyl]-1H-pyrazole
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ethane;5-(2-methoxyethyl)-1H-pyrazole
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Frequently Asked Questions

What is the IUPAC name of 5-hexyl-1H-pyrazole;hydrobromide?
The IUPAC name of 5-hexyl-1H-pyrazole;hydrobromide (CID 174992148) is 5-hexyl-1H-pyrazole;hydrobromide.
What is the SMILES notation for 5-hexyl-1H-pyrazole;hydrobromide?
The canonical SMILES for 5-hexyl-1H-pyrazole;hydrobromide is Br.CCCCCCc1ccn[nH]1.
What is the InChIKey of 5-hexyl-1H-pyrazole;hydrobromide?
The InChIKey is VTZQXHOMZVQWMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N2.BrH/c1-2-3-4-5-6-9-7-8-10-11-9;/h7-8H,2-6H2,1H3,(H,10,11);1H.
What are the key properties of 5-hexyl-1H-pyrazole;hydrobromide?
5-hexyl-1H-pyrazole;hydrobromide has a molecular weight of 233.15 g/mol, XLogP of 3.11, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hexyl-1H-pyrazole;hydrobromide is sourced from PubChem (CID 174992148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).