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

C8H9BrN2O — CID 155123854

IUPAC1-(4-bromo-1,5-dimethylpyrazol-3-yl)prop-2-en-1-one
SMILESC=CC(=O)c1nn(C)c(C)c1Br
InChIInChI=1S/C8H9BrN2O/c1-4-6(12)8-7(9)5(2)11(3)10-8/h4H,1H2,2-3H3
InChIKeyPNATZRXCEQBQFO-UHFFFAOYSA-N
MW229.08 g/mol
LogP1.86
Rot. Bonds2

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

1-(4-bromo-1,5-dimethylpyrazol-3-yl)prop-2-en-1-one (PubChem CID 155123854) has the molecular formula C8H9BrN2O and a molecular weight of 229.08 g/mol. Its IUPAC name is 1-(4-bromo-1,5-dimethylpyrazol-3-yl)prop-2-en-1-one.

Molecular Properties

Compound Name1-(4-bromo-1,5-dimethylpyrazol-3-yl)prop-2-en-1-one
PubChem CID155123854
Molecular FormulaC8H9BrN2O
Molecular Weight229.08 g/mol
Exact Mass227.99
IUPAC Name1-(4-bromo-1,5-dimethylpyrazol-3-yl)prop-2-en-1-one
SMILESC=CC(=O)c1nn(C)c(C)c1Br
InChIInChI=1S/C8H9BrN2O/c1-4-6(12)8-7(9)5(2)11(3)10-8/h4H,1H2,2-3H3
InChIKeyPNATZRXCEQBQFO-UHFFFAOYSA-N
XLogP1.86
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.08
LogP ≤ 51.86
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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Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-1,5-dimethylpyrazol-3-yl)prop-2-en-1-one?
The IUPAC name of 1-(4-bromo-1,5-dimethylpyrazol-3-yl)prop-2-en-1-one (CID 155123854) is 1-(4-bromo-1,5-dimethylpyrazol-3-yl)prop-2-en-1-one.
What is the SMILES notation for 1-(4-bromo-1,5-dimethylpyrazol-3-yl)prop-2-en-1-one?
The canonical SMILES for 1-(4-bromo-1,5-dimethylpyrazol-3-yl)prop-2-en-1-one is C=CC(=O)c1nn(C)c(C)c1Br.
What is the InChIKey of 1-(4-bromo-1,5-dimethylpyrazol-3-yl)prop-2-en-1-one?
The InChIKey is PNATZRXCEQBQFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9BrN2O/c1-4-6(12)8-7(9)5(2)11(3)10-8/h4H,1H2,2-3H3.
What are the key properties of 1-(4-bromo-1,5-dimethylpyrazol-3-yl)prop-2-en-1-one?
1-(4-bromo-1,5-dimethylpyrazol-3-yl)prop-2-en-1-one has a molecular weight of 229.08 g/mol, XLogP of 1.86, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-1,5-dimethylpyrazol-3-yl)prop-2-en-1-one is sourced from PubChem (CID 155123854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).