1-(4-bromo-1-propylpyrazol-5-yl)-3-methylbut-2-en-1-one

C11H15BrN2O — CID 103455565

IUPAC1-(4-bromo-1-propylpyrazol-5-yl)-3-methylbut-2-en-1-one
SMILESCCCn1ncc(Br)c1C(=O)C=C(C)C
InChIInChI=1S/C11H15BrN2O/c1-4-5-14-11(9(12)7-13-14)10(15)6-8(2)3/h6-7H,4-5H2,1-3H3
InChIKeyIFCQAOGFOZCAPL-UHFFFAOYSA-N
MW271.16 g/mol
LogP3.20
Rot. Bonds4

About 1-(4-bromo-1-propylpyrazol-5-yl)-3-methylbut-2-en-1-one

1-(4-bromo-1-propylpyrazol-5-yl)-3-methylbut-2-en-1-one (PubChem CID 103455565) has the molecular formula C11H15BrN2O and a molecular weight of 271.16 g/mol. Its IUPAC name is 1-(4-bromo-1-propylpyrazol-5-yl)-3-methylbut-2-en-1-one.

Molecular Properties

Compound Name1-(4-bromo-1-propylpyrazol-5-yl)-3-methylbut-2-en-1-one
PubChem CID103455565
Molecular FormulaC11H15BrN2O
Molecular Weight271.16 g/mol
Exact Mass270.04
IUPAC Name1-(4-bromo-1-propylpyrazol-5-yl)-3-methylbut-2-en-1-one
SMILESCCCn1ncc(Br)c1C(=O)C=C(C)C
InChIInChI=1S/C11H15BrN2O/c1-4-5-14-11(9(12)7-13-14)10(15)6-8(2)3/h6-7H,4-5H2,1-3H3
InChIKeyIFCQAOGFOZCAPL-UHFFFAOYSA-N
XLogP3.20
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.16
LogP ≤ 53.20
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

(E)-1-(4-bromo-1-propylpyrazol-5-yl)but-2-en-1-one
CID 103453393
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
1-(4-bromo-1-propan-2-ylpyrazol-5-yl)-3-methylbut-2-en-1-one
CID 103455630
1-(4-bromo-1-propylpyrazol-5-yl)-2-(ethylamino)ethanone
CID 114668844
1-(4-bromo-1-propylpyrazol-5-yl)-2-(prop-2-enylamino)ethanone
CID 114670151
(4-bromo-1-propylpyrazol-5-yl)-(4-methylsulfonylphenyl)methanone
CID 115804705
(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-(1,3-dioxolan-2-yl)ethanone
CID 103543836
3-amino-1-(4-bromo-1-propylpyrazol-5-yl)pentan-1-one
CID 114671080
1-(4-bromo-1-propylpyrazol-5-yl)-2-ethoxy-2-methylpropan-1-one
CID 114642631

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-1-propylpyrazol-5-yl)-3-methylbut-2-en-1-one?
The IUPAC name of 1-(4-bromo-1-propylpyrazol-5-yl)-3-methylbut-2-en-1-one (CID 103455565) is 1-(4-bromo-1-propylpyrazol-5-yl)-3-methylbut-2-en-1-one.
What is the SMILES notation for 1-(4-bromo-1-propylpyrazol-5-yl)-3-methylbut-2-en-1-one?
The canonical SMILES for 1-(4-bromo-1-propylpyrazol-5-yl)-3-methylbut-2-en-1-one is CCCn1ncc(Br)c1C(=O)C=C(C)C.
What is the InChIKey of 1-(4-bromo-1-propylpyrazol-5-yl)-3-methylbut-2-en-1-one?
The InChIKey is IFCQAOGFOZCAPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15BrN2O/c1-4-5-14-11(9(12)7-13-14)10(15)6-8(2)3/h6-7H,4-5H2,1-3H3.
What are the key properties of 1-(4-bromo-1-propylpyrazol-5-yl)-3-methylbut-2-en-1-one?
1-(4-bromo-1-propylpyrazol-5-yl)-3-methylbut-2-en-1-one has a molecular weight of 271.16 g/mol, XLogP of 3.20, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-1-propylpyrazol-5-yl)-3-methylbut-2-en-1-one is sourced from PubChem (CID 103455565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).