1-(4-bromo-1,3-dimethylpyrazol-5-yl)pent-4-en-2-one

C10H13BrN2O — CID 116659405

IUPAC1-(4-bromo-1,3-dimethylpyrazol-5-yl)pent-4-en-2-one
SMILESC=CCC(=O)Cc1c(Br)c(C)nn1C
InChIInChI=1S/C10H13BrN2O/c1-4-5-8(14)6-9-10(11)7(2)12-13(9)3/h4H,1,5-6H2,2-3H3
InChIKeySIYLVKDOOZUJOV-UHFFFAOYSA-N
MW257.13 g/mol
LogP2.18
Rot. Bonds4

About 1-(4-bromo-1,3-dimethylpyrazol-5-yl)pent-4-en-2-one

1-(4-bromo-1,3-dimethylpyrazol-5-yl)pent-4-en-2-one (PubChem CID 116659405) has the molecular formula C10H13BrN2O and a molecular weight of 257.13 g/mol. Its IUPAC name is 1-(4-bromo-1,3-dimethylpyrazol-5-yl)pent-4-en-2-one.

Molecular Properties

Compound Name1-(4-bromo-1,3-dimethylpyrazol-5-yl)pent-4-en-2-one
PubChem CID116659405
Molecular FormulaC10H13BrN2O
Molecular Weight257.13 g/mol
Exact Mass256.02
IUPAC Name1-(4-bromo-1,3-dimethylpyrazol-5-yl)pent-4-en-2-one
SMILESC=CCC(=O)Cc1c(Br)c(C)nn1C
InChIInChI=1S/C10H13BrN2O/c1-4-5-8(14)6-9-10(11)7(2)12-13(9)3/h4H,1,5-6H2,2-3H3
InChIKeySIYLVKDOOZUJOV-UHFFFAOYSA-N
XLogP2.18
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 ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-1,3-dimethylpyrazol-5-yl)pent-4-en-2-one?
The IUPAC name of 1-(4-bromo-1,3-dimethylpyrazol-5-yl)pent-4-en-2-one (CID 116659405) is 1-(4-bromo-1,3-dimethylpyrazol-5-yl)pent-4-en-2-one.
What is the SMILES notation for 1-(4-bromo-1,3-dimethylpyrazol-5-yl)pent-4-en-2-one?
The canonical SMILES for 1-(4-bromo-1,3-dimethylpyrazol-5-yl)pent-4-en-2-one is C=CCC(=O)Cc1c(Br)c(C)nn1C.
What is the InChIKey of 1-(4-bromo-1,3-dimethylpyrazol-5-yl)pent-4-en-2-one?
The InChIKey is SIYLVKDOOZUJOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13BrN2O/c1-4-5-8(14)6-9-10(11)7(2)12-13(9)3/h4H,1,5-6H2,2-3H3.
What are the key properties of 1-(4-bromo-1,3-dimethylpyrazol-5-yl)pent-4-en-2-one?
1-(4-bromo-1,3-dimethylpyrazol-5-yl)pent-4-en-2-one has a molecular weight of 257.13 g/mol, XLogP of 2.18, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-1,3-dimethylpyrazol-5-yl)pent-4-en-2-one is sourced from PubChem (CID 116659405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).