5-[(E)-4-bromobut-1-enyl]-4-methoxy-1-propan-2-ylpyrazole

C11H17BrN2O — CID 114666164

IUPAC5-[(E)-4-bromobut-1-enyl]-4-methoxy-1-propan-2-ylpyrazole
SMILESCOc1cnn(C(C)C)c1/C=C/CCBr
InChIInChI=1S/C11H17BrN2O/c1-9(2)14-10(6-4-5-7-12)11(15-3)8-13-14/h4,6,8-9H,5,7H2,1-3H3/b6-4+
InChIKeyHLOKWGAKHZMLIJ-GQCTYLIASA-N
MW273.17 g/mol
LogP3.27
Rot. Bonds5

About 5-[(E)-4-bromobut-1-enyl]-4-methoxy-1-propan-2-ylpyrazole

5-[(E)-4-bromobut-1-enyl]-4-methoxy-1-propan-2-ylpyrazole (PubChem CID 114666164) has the molecular formula C11H17BrN2O and a molecular weight of 273.17 g/mol. Its IUPAC name is 5-[(E)-4-bromobut-1-enyl]-4-methoxy-1-propan-2-ylpyrazole.

Molecular Properties

Compound Name5-[(E)-4-bromobut-1-enyl]-4-methoxy-1-propan-2-ylpyrazole
PubChem CID114666164
Molecular FormulaC11H17BrN2O
Molecular Weight273.17 g/mol
Exact Mass272.05
IUPAC Name5-[(E)-4-bromobut-1-enyl]-4-methoxy-1-propan-2-ylpyrazole
SMILESCOc1cnn(C(C)C)c1/C=C/CCBr
InChIInChI=1S/C11H17BrN2O/c1-9(2)14-10(6-4-5-7-12)11(15-3)8-13-14/h4,6,8-9H,5,7H2,1-3H3/b6-4+
InChIKeyHLOKWGAKHZMLIJ-GQCTYLIASA-N
XLogP3.27
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.17
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-methoxy-5-methyl-1-propan-2-ylpyrazole
CID 149332345
(E)-4-(4-methoxy-1-propylpyrazol-5-yl)but-3-en-1-amine
CID 114666169
2-(4-methoxy-1-propan-2-ylpyrazol-5-yl)-3,3-dimethylbutan-2-ol
CID 114637495
2-ethyl-1-(4-methoxy-1-propan-2-ylpyrazol-5-yl)but-2-en-1-one
CID 103447455
N-[(4-methoxy-1-propan-2-ylpyrazol-5-yl)methyl]ethanamine
CID 114652068
(5-bromo-3-pyridinyl)-(4-methoxy-1-propan-2-ylpyrazol-5-yl)methanamine
CID 114658286
5-(3-bromohexyl)-4-methoxy-1-propan-2-ylpyrazole
CID 114665415
N-ethyl-2-methoxy-1-(4-methoxy-1-propan-2-ylpyrazol-5-yl)propan-1-amine
CID 114657701
4-(4-methoxy-1-propan-2-ylpyrazol-5-yl)butan-2-one
CID 114663497
3-hydroxy-3-(4-methoxy-1-propan-2-ylpyrazol-5-yl)butanal
CID 114636600
N-ethyl-1-(4-methoxy-1-propan-2-ylpyrazol-5-yl)-4-methylpentan-1-amine
CID 114648733
N-[(4-methoxy-1-propan-2-ylpyrazol-5-yl)-(1-methylcyclohexyl)methyl]ethanamine
CID 106830652

Frequently Asked Questions

What is the IUPAC name of 5-[(E)-4-bromobut-1-enyl]-4-methoxy-1-propan-2-ylpyrazole?
The IUPAC name of 5-[(E)-4-bromobut-1-enyl]-4-methoxy-1-propan-2-ylpyrazole (CID 114666164) is 5-[(E)-4-bromobut-1-enyl]-4-methoxy-1-propan-2-ylpyrazole.
What is the SMILES notation for 5-[(E)-4-bromobut-1-enyl]-4-methoxy-1-propan-2-ylpyrazole?
The canonical SMILES for 5-[(E)-4-bromobut-1-enyl]-4-methoxy-1-propan-2-ylpyrazole is COc1cnn(C(C)C)c1/C=C/CCBr.
What is the InChIKey of 5-[(E)-4-bromobut-1-enyl]-4-methoxy-1-propan-2-ylpyrazole?
The InChIKey is HLOKWGAKHZMLIJ-GQCTYLIASA-N. The full InChI is InChI=1S/C11H17BrN2O/c1-9(2)14-10(6-4-5-7-12)11(15-3)8-13-14/h4,6,8-9H,5,7H2,1-3H3/b6-4+.
What are the key properties of 5-[(E)-4-bromobut-1-enyl]-4-methoxy-1-propan-2-ylpyrazole?
5-[(E)-4-bromobut-1-enyl]-4-methoxy-1-propan-2-ylpyrazole has a molecular weight of 273.17 g/mol, XLogP of 3.27, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(E)-4-bromobut-1-enyl]-4-methoxy-1-propan-2-ylpyrazole is sourced from PubChem (CID 114666164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).