(E)-1-(4-bromo-1-propylpyrazol-5-yl)but-2-en-1-one

C10H13BrN2O — CID 103453393

IUPAC(E)-1-(4-bromo-1-propylpyrazol-5-yl)but-2-en-1-one
SMILESC/C=C/C(=O)c1c(Br)cnn1CCC
InChIInChI=1S/C10H13BrN2O/c1-3-5-9(14)10-8(11)7-12-13(10)6-4-2/h3,5,7H,4,6H2,1-2H3/b5-3+
InChIKeyZBVYMAALMBAJAF-HWKANZROSA-N
MW257.13 g/mol
LogP2.81
Rot. Bonds4

About (E)-1-(4-bromo-1-propylpyrazol-5-yl)but-2-en-1-one

(E)-1-(4-bromo-1-propylpyrazol-5-yl)but-2-en-1-one (PubChem CID 103453393) has the molecular formula C10H13BrN2O and a molecular weight of 257.13 g/mol. Its IUPAC name is (E)-1-(4-bromo-1-propylpyrazol-5-yl)but-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(4-bromo-1-propylpyrazol-5-yl)but-2-en-1-one
PubChem CID103453393
Molecular FormulaC10H13BrN2O
Molecular Weight257.13 g/mol
Exact Mass256.02
IUPAC Name(E)-1-(4-bromo-1-propylpyrazol-5-yl)but-2-en-1-one
SMILESC/C=C/C(=O)c1c(Br)cnn1CCC
InChIInChI=1S/C10H13BrN2O/c1-3-5-9(14)10-8(11)7-12-13(10)6-4-2/h3,5,7H,4,6H2,1-2H3/b5-3+
InChIKeyZBVYMAALMBAJAF-HWKANZROSA-N
XLogP2.81
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.13
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-(4-bromo-1-propylpyrazol-5-yl)-3-methylbut-2-en-1-one
CID 103455565
1-(4-bromo-1-propylpyrazol-5-yl)but-3-en-1-one
CID 114642443
1-(4-bromo-1-propylpyrazol-5-yl)-2-(dimethylamino)ethanone
CID 114641322
3-amino-1-(4-bromo-1-propylpyrazol-5-yl)pentan-1-one
CID 114671080
1-(4-bromo-1-propylpyrazol-5-yl)-2-(1,3-dioxolan-2-yl)ethanone
CID 103543836
1-(4-bromo-1-propylpyrazol-5-yl)-2-(ethylamino)ethanone
CID 114668844
(E)-1-(4-bromo-1-ethylpyrazol-5-yl)-3-(1,5-dimethylpyrazol-3-yl)prop-2-en-1-one
CID 19569359
(4-bromo-1-propylpyrazol-5-yl)-(4-methylsulfonylphenyl)methanone
CID 115804705
1-(4-bromo-1-propylpyrazol-5-yl)-2-(prop-2-enylamino)ethanone
CID 114670151
(4-bromo-1-propylpyrazol-5-yl)-(3-methylimidazol-4-yl)methanone
CID 114642221
(4-bromo-1-propylpyrazol-5-yl)-(2,6-dimethylphenyl)methanone
CID 114026886
1-(4-bromo-1-propylpyrazol-5-yl)-2-ethoxy-2-methylpropan-1-one
CID 114642631

Frequently Asked Questions

What is the IUPAC name of (E)-1-(4-bromo-1-propylpyrazol-5-yl)but-2-en-1-one?
The IUPAC name of (E)-1-(4-bromo-1-propylpyrazol-5-yl)but-2-en-1-one (CID 103453393) is (E)-1-(4-bromo-1-propylpyrazol-5-yl)but-2-en-1-one.
What is the SMILES notation for (E)-1-(4-bromo-1-propylpyrazol-5-yl)but-2-en-1-one?
The canonical SMILES for (E)-1-(4-bromo-1-propylpyrazol-5-yl)but-2-en-1-one is C/C=C/C(=O)c1c(Br)cnn1CCC.
What is the InChIKey of (E)-1-(4-bromo-1-propylpyrazol-5-yl)but-2-en-1-one?
The InChIKey is ZBVYMAALMBAJAF-HWKANZROSA-N. The full InChI is InChI=1S/C10H13BrN2O/c1-3-5-9(14)10-8(11)7-12-13(10)6-4-2/h3,5,7H,4,6H2,1-2H3/b5-3+.
What are the key properties of (E)-1-(4-bromo-1-propylpyrazol-5-yl)but-2-en-1-one?
(E)-1-(4-bromo-1-propylpyrazol-5-yl)but-2-en-1-one has a molecular weight of 257.13 g/mol, XLogP of 2.81, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(4-bromo-1-propylpyrazol-5-yl)but-2-en-1-one is sourced from PubChem (CID 103453393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).