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

C10H13BrN2O — CID 114642443

IUPAC1-(4-bromo-1-propylpyrazol-5-yl)but-3-en-1-one
SMILESC=CCC(=O)c1c(Br)cnn1CCC
InChIInChI=1S/C10H13BrN2O/c1-3-5-9(14)10-8(11)7-12-13(10)6-4-2/h3,7H,1,4-6H2,2H3
InChIKeyHGUAJJBAPIFICK-UHFFFAOYSA-N
MW257.13 g/mol
LogP2.81
Rot. Bonds5

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

1-(4-bromo-1-propylpyrazol-5-yl)but-3-en-1-one (PubChem CID 114642443) has the molecular formula C10H13BrN2O and a molecular weight of 257.13 g/mol. Its IUPAC name is 1-(4-bromo-1-propylpyrazol-5-yl)but-3-en-1-one.

Molecular Properties

Compound Name1-(4-bromo-1-propylpyrazol-5-yl)but-3-en-1-one
PubChem CID114642443
Molecular FormulaC10H13BrN2O
Molecular Weight257.13 g/mol
Exact Mass256.02
IUPAC Name1-(4-bromo-1-propylpyrazol-5-yl)but-3-en-1-one
SMILESC=CCC(=O)c1c(Br)cnn1CCC
InChIInChI=1S/C10H13BrN2O/c1-3-5-9(14)10-8(11)7-12-13(10)6-4-2/h3,7H,1,4-6H2,2H3
InChIKeyHGUAJJBAPIFICK-UHFFFAOYSA-N
XLogP2.81
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
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': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-(4-bromo-1-propylpyrazol-5-yl)-2-(prop-2-enylamino)ethanone
CID 114670151
1-(4-bromo-1-propylpyrazol-5-yl)-2-(dimethylamino)ethanone
CID 114641322
1-(4-bromo-1-propylpyrazol-5-yl)-2-(ethylamino)ethanone
CID 114668844
(E)-1-(4-bromo-1-propylpyrazol-5-yl)but-2-en-1-one
CID 103453393
1-(4-bromo-1-propylpyrazol-5-yl)-3-methylbut-2-en-1-one
CID 103455565
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
2-(4-bromophenyl)-1-(4-bromo-1-propylpyrazol-5-yl)ethanone
CID 114638949
2-(4-bromophenyl)sulfanyl-1-(4-bromo-1-propylpyrazol-5-yl)ethanone
CID 114640903
1-(4-bromo-1-propylpyrazol-5-yl)-3-(tert-butylamino)propan-1-one
CID 114668606
2-anilino-1-(4-bromo-1-propylpyrazol-5-yl)ethanone
CID 114668471
6-amino-1-(4-bromo-1-propylpyrazol-5-yl)-4-methylhexan-1-one
CID 114669755

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-1-propylpyrazol-5-yl)but-3-en-1-one?
The IUPAC name of 1-(4-bromo-1-propylpyrazol-5-yl)but-3-en-1-one (CID 114642443) is 1-(4-bromo-1-propylpyrazol-5-yl)but-3-en-1-one.
What is the SMILES notation for 1-(4-bromo-1-propylpyrazol-5-yl)but-3-en-1-one?
The canonical SMILES for 1-(4-bromo-1-propylpyrazol-5-yl)but-3-en-1-one is C=CCC(=O)c1c(Br)cnn1CCC.
What is the InChIKey of 1-(4-bromo-1-propylpyrazol-5-yl)but-3-en-1-one?
The InChIKey is HGUAJJBAPIFICK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13BrN2O/c1-3-5-9(14)10-8(11)7-12-13(10)6-4-2/h3,7H,1,4-6H2,2H3.
What are the key properties of 1-(4-bromo-1-propylpyrazol-5-yl)but-3-en-1-one?
1-(4-bromo-1-propylpyrazol-5-yl)but-3-en-1-one has a molecular weight of 257.13 g/mol, XLogP of 2.81, 5 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)but-3-en-1-one is sourced from PubChem (CID 114642443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).