3-(3-bromobutyl)-1-butan-2-ylpyrazole

C11H19BrN2 — CID 64779633

IUPAC3-(3-bromobutyl)-1-butan-2-ylpyrazole
SMILESCCC(C)n1ccc(CCC(C)Br)n1
InChIInChI=1S/C11H19BrN2/c1-4-10(3)14-8-7-11(13-14)6-5-9(2)12/h7-10H,4-6H2,1-3H3
InChIKeyXJPICYVTZSRPIN-UHFFFAOYSA-N
MW259.19 g/mol
LogP3.57
Rot. Bonds5

About 3-(3-bromobutyl)-1-butan-2-ylpyrazole

3-(3-bromobutyl)-1-butan-2-ylpyrazole (PubChem CID 64779633) has the molecular formula C11H19BrN2 and a molecular weight of 259.19 g/mol. Its IUPAC name is 3-(3-bromobutyl)-1-butan-2-ylpyrazole.

Molecular Properties

Compound Name3-(3-bromobutyl)-1-butan-2-ylpyrazole
PubChem CID64779633
Molecular FormulaC11H19BrN2
Molecular Weight259.19 g/mol
Exact Mass258.07
IUPAC Name3-(3-bromobutyl)-1-butan-2-ylpyrazole
SMILESCCC(C)n1ccc(CCC(C)Br)n1
InChIInChI=1S/C11H19BrN2/c1-4-10(3)14-8-7-11(13-14)6-5-9(2)12/h7-10H,4-6H2,1-3H3
InChIKeyXJPICYVTZSRPIN-UHFFFAOYSA-N
XLogP3.57
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.19
LogP ≤ 53.57
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-bromo-3-methylbutyl)-1-butan-2-ylpyrazole
CID 64778961
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
3-(3-bromo-2-methylpentyl)-1-butan-2-ylpyrazole
CID 64778850
6-(1-butan-2-ylpyrazol-3-yl)-2-methylhexan-3-amine
CID 64778152
3-[(4-bromophenoxy)methyl]-1-butan-2-ylpyrazole
CID 64801510
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
4-(1-pentan-3-ylpyrazol-3-yl)butan-2-ol
CID 64777271
1-[(2S)-butan-2-yl]pyrazol-3-amine
CID 28841775
1-butan-2-yl-3-propan-2-ylpyrazole
CID 66015540

Frequently Asked Questions

What is the IUPAC name of 3-(3-bromobutyl)-1-butan-2-ylpyrazole?
The IUPAC name of 3-(3-bromobutyl)-1-butan-2-ylpyrazole (CID 64779633) is 3-(3-bromobutyl)-1-butan-2-ylpyrazole.
What is the SMILES notation for 3-(3-bromobutyl)-1-butan-2-ylpyrazole?
The canonical SMILES for 3-(3-bromobutyl)-1-butan-2-ylpyrazole is CCC(C)n1ccc(CCC(C)Br)n1.
What is the InChIKey of 3-(3-bromobutyl)-1-butan-2-ylpyrazole?
The InChIKey is XJPICYVTZSRPIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19BrN2/c1-4-10(3)14-8-7-11(13-14)6-5-9(2)12/h7-10H,4-6H2,1-3H3.
What are the key properties of 3-(3-bromobutyl)-1-butan-2-ylpyrazole?
3-(3-bromobutyl)-1-butan-2-ylpyrazole has a molecular weight of 259.19 g/mol, XLogP of 3.57, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-bromobutyl)-1-butan-2-ylpyrazole is sourced from PubChem (CID 64779633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).