3-(4-bromo-5-methylhexyl)-1-butan-2-ylpyrazole

C14H25BrN2 — CID 64778955

IUPAC3-(4-bromo-5-methylhexyl)-1-butan-2-ylpyrazole
SMILESCCC(C)n1ccc(CCCC(Br)C(C)C)n1
InChIInChI=1S/C14H25BrN2/c1-5-12(4)17-10-9-13(16-17)7-6-8-14(15)11(2)3/h9-12,14H,5-8H2,1-4H3
InChIKeyBMTJPWDXWARNJE-UHFFFAOYSA-N
MW301.27 g/mol
LogP4.60
Rot. Bonds7

About 3-(4-bromo-5-methylhexyl)-1-butan-2-ylpyrazole

3-(4-bromo-5-methylhexyl)-1-butan-2-ylpyrazole (PubChem CID 64778955) has the molecular formula C14H25BrN2 and a molecular weight of 301.27 g/mol. Its IUPAC name is 3-(4-bromo-5-methylhexyl)-1-butan-2-ylpyrazole.

Molecular Properties

Compound Name3-(4-bromo-5-methylhexyl)-1-butan-2-ylpyrazole
PubChem CID64778955
Molecular FormulaC14H25BrN2
Molecular Weight301.27 g/mol
Exact Mass300.12
IUPAC Name3-(4-bromo-5-methylhexyl)-1-butan-2-ylpyrazole
SMILESCCC(C)n1ccc(CCCC(Br)C(C)C)n1
InChIInChI=1S/C14H25BrN2/c1-5-12(4)17-10-9-13(16-17)7-6-8-14(15)11(2)3/h9-12,14H,5-8H2,1-4H3
InChIKeyBMTJPWDXWARNJE-UHFFFAOYSA-N
XLogP4.60
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.27
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-(4-bromohexyl)-1-butan-2-ylpyrazole
CID 64779134
6-(1-butan-2-ylpyrazol-3-yl)-2-methylhexan-3-amine
CID 64778152
3-(3-bromobutyl)-1-butan-2-ylpyrazole
CID 64779633
3-(4-bromo-3-methylbutyl)-1-butan-2-ylpyrazole
CID 64778961
3-(3-bromo-2-methylpentyl)-1-butan-2-ylpyrazole
CID 64778850
1-(1-butan-2-ylpyrazol-3-yl)-N-ethyl-4-methylpentan-3-amine
CID 64783818
4-(4-bromo-5-methylhexyl)-1-methyltriazole
CID 107055103
N-ethyl-2-methyl-6-(1-pentan-3-ylpyrazol-3-yl)hexan-3-amine
CID 64777005
2-[(1-butan-2-ylpyrazol-3-yl)methyl]-3-methylbutan-1-amine
CID 64778474
4-bromo-N-[(1-butan-2-ylpyrazol-3-yl)methyl]butan-2-amine
CID 83188395
3-[(4-bromophenoxy)methyl]-1-butan-2-ylpyrazole
CID 64801510
1-(1-butan-2-ylpyrazol-3-yl)-3-methylhexan-2-one
CID 114975559

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromo-5-methylhexyl)-1-butan-2-ylpyrazole?
The IUPAC name of 3-(4-bromo-5-methylhexyl)-1-butan-2-ylpyrazole (CID 64778955) is 3-(4-bromo-5-methylhexyl)-1-butan-2-ylpyrazole.
What is the SMILES notation for 3-(4-bromo-5-methylhexyl)-1-butan-2-ylpyrazole?
The canonical SMILES for 3-(4-bromo-5-methylhexyl)-1-butan-2-ylpyrazole is CCC(C)n1ccc(CCCC(Br)C(C)C)n1.
What is the InChIKey of 3-(4-bromo-5-methylhexyl)-1-butan-2-ylpyrazole?
The InChIKey is BMTJPWDXWARNJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25BrN2/c1-5-12(4)17-10-9-13(16-17)7-6-8-14(15)11(2)3/h9-12,14H,5-8H2,1-4H3.
What are the key properties of 3-(4-bromo-5-methylhexyl)-1-butan-2-ylpyrazole?
3-(4-bromo-5-methylhexyl)-1-butan-2-ylpyrazole has a molecular weight of 301.27 g/mol, XLogP of 4.60, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromo-5-methylhexyl)-1-butan-2-ylpyrazole is sourced from PubChem (CID 64778955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).