3-(4-bromo-3-methylbutyl)-1-butan-2-ylpyrazole

C12H21BrN2 — CID 64778961

IUPAC3-(4-bromo-3-methylbutyl)-1-butan-2-ylpyrazole
SMILESCCC(C)n1ccc(CCC(C)CBr)n1
InChIInChI=1S/C12H21BrN2/c1-4-11(3)15-8-7-12(14-15)6-5-10(2)9-13/h7-8,10-11H,4-6,9H2,1-3H3
InChIKeyODLGORVUZOIQDG-UHFFFAOYSA-N
MW273.22 g/mol
LogP3.82
Rot. Bonds6

About 3-(4-bromo-3-methylbutyl)-1-butan-2-ylpyrazole

3-(4-bromo-3-methylbutyl)-1-butan-2-ylpyrazole (PubChem CID 64778961) has the molecular formula C12H21BrN2 and a molecular weight of 273.22 g/mol. Its IUPAC name is 3-(4-bromo-3-methylbutyl)-1-butan-2-ylpyrazole.

Molecular Properties

Compound Name3-(4-bromo-3-methylbutyl)-1-butan-2-ylpyrazole
PubChem CID64778961
Molecular FormulaC12H21BrN2
Molecular Weight273.22 g/mol
Exact Mass272.09
IUPAC Name3-(4-bromo-3-methylbutyl)-1-butan-2-ylpyrazole
SMILESCCC(C)n1ccc(CCC(C)CBr)n1
InChIInChI=1S/C12H21BrN2/c1-4-11(3)15-8-7-12(14-15)6-5-10(2)9-13/h7-8,10-11H,4-6,9H2,1-3H3
InChIKeyODLGORVUZOIQDG-UHFFFAOYSA-N
XLogP3.82
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.22
LogP ≤ 53.82
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-(3-bromobutyl)-1-butan-2-ylpyrazole
CID 64779633
3-(4-bromohexyl)-1-butan-2-ylpyrazole
CID 64779134
3-(4-bromo-5-methylhexyl)-1-butan-2-ylpyrazole
CID 64778955
1-(1-butan-2-ylpyrazol-3-yl)-N-ethyl-4-methylpentan-3-amine
CID 64783818
6-(1-butan-2-ylpyrazol-3-yl)-2-methylhexan-3-amine
CID 64778152
4-bromo-N-[(1-butan-2-ylpyrazol-3-yl)methyl]butan-2-amine
CID 83188395
1-(1-butan-2-ylpyrazol-3-yl)-4,4-dimethylpentan-3-one
CID 64783810
3-[[3-(bromomethyl)pyrrolidin-1-yl]methyl]-1-butan-2-ylpyrazole
CID 80691044
3-(3-bromo-2-methylpentyl)-1-butan-2-ylpyrazole
CID 64778850
3-[3-bromo-2-(4-bromophenyl)propyl]-1-butan-2-ylpyrazole
CID 79434464
N-ethyl-2-methyl-4-(1-pentan-3-ylpyrazol-3-yl)butan-1-amine
CID 64777207
2-methyl-4-(1-propan-2-ylpyrazol-3-yl)butan-1-ol
CID 64801344

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromo-3-methylbutyl)-1-butan-2-ylpyrazole?
The IUPAC name of 3-(4-bromo-3-methylbutyl)-1-butan-2-ylpyrazole (CID 64778961) is 3-(4-bromo-3-methylbutyl)-1-butan-2-ylpyrazole.
What is the SMILES notation for 3-(4-bromo-3-methylbutyl)-1-butan-2-ylpyrazole?
The canonical SMILES for 3-(4-bromo-3-methylbutyl)-1-butan-2-ylpyrazole is CCC(C)n1ccc(CCC(C)CBr)n1.
What is the InChIKey of 3-(4-bromo-3-methylbutyl)-1-butan-2-ylpyrazole?
The InChIKey is ODLGORVUZOIQDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21BrN2/c1-4-11(3)15-8-7-12(14-15)6-5-10(2)9-13/h7-8,10-11H,4-6,9H2,1-3H3.
What are the key properties of 3-(4-bromo-3-methylbutyl)-1-butan-2-ylpyrazole?
3-(4-bromo-3-methylbutyl)-1-butan-2-ylpyrazole has a molecular weight of 273.22 g/mol, XLogP of 3.82, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromo-3-methylbutyl)-1-butan-2-ylpyrazole is sourced from PubChem (CID 64778961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).