1-[5-(2-bromoacetyl)-1-methylpyrazol-3-yl]-4-ethoxypentan-1-one

C13H19BrN2O3 — CID 58505903

IUPAC1-[5-(2-bromoacetyl)-1-methylpyrazol-3-yl]-4-ethoxypentan-1-one
SMILESCCOC(C)CCC(=O)c1cc(C(=O)CBr)n(C)n1
InChIInChI=1S/C13H19BrN2O3/c1-4-19-9(2)5-6-12(17)10-7-11(13(18)8-14)16(3)15-10/h7,9H,4-6,8H2,1-3H3
InChIKeyLCIVSAKJSIHXFO-UHFFFAOYSA-N
MW331.21 g/mol
LogP2.39
Rot. Bonds8

About 1-[5-(2-bromoacetyl)-1-methylpyrazol-3-yl]-4-ethoxypentan-1-one

1-[5-(2-bromoacetyl)-1-methylpyrazol-3-yl]-4-ethoxypentan-1-one (PubChem CID 58505903) has the molecular formula C13H19BrN2O3 and a molecular weight of 331.21 g/mol. Its IUPAC name is 1-[5-(2-bromoacetyl)-1-methylpyrazol-3-yl]-4-ethoxypentan-1-one.

Molecular Properties

Compound Name1-[5-(2-bromoacetyl)-1-methylpyrazol-3-yl]-4-ethoxypentan-1-one
PubChem CID58505903
Molecular FormulaC13H19BrN2O3
Molecular Weight331.21 g/mol
Exact Mass330.06
IUPAC Name1-[5-(2-bromoacetyl)-1-methylpyrazol-3-yl]-4-ethoxypentan-1-one
SMILESCCOC(C)CCC(=O)c1cc(C(=O)CBr)n(C)n1
InChIInChI=1S/C13H19BrN2O3/c1-4-19-9(2)5-6-12(17)10-7-11(13(18)8-14)16(3)15-10/h7,9H,4-6,8H2,1-3H3
InChIKeyLCIVSAKJSIHXFO-UHFFFAOYSA-N
XLogP2.39
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.21
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[5-(2-bromoacetyl)-1-methylpyrazol-3-yl]-4-ethoxypentan-1-one?
The IUPAC name of 1-[5-(2-bromoacetyl)-1-methylpyrazol-3-yl]-4-ethoxypentan-1-one (CID 58505903) is 1-[5-(2-bromoacetyl)-1-methylpyrazol-3-yl]-4-ethoxypentan-1-one.
What is the SMILES notation for 1-[5-(2-bromoacetyl)-1-methylpyrazol-3-yl]-4-ethoxypentan-1-one?
The canonical SMILES for 1-[5-(2-bromoacetyl)-1-methylpyrazol-3-yl]-4-ethoxypentan-1-one is CCOC(C)CCC(=O)c1cc(C(=O)CBr)n(C)n1.
What is the InChIKey of 1-[5-(2-bromoacetyl)-1-methylpyrazol-3-yl]-4-ethoxypentan-1-one?
The InChIKey is LCIVSAKJSIHXFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrN2O3/c1-4-19-9(2)5-6-12(17)10-7-11(13(18)8-14)16(3)15-10/h7,9H,4-6,8H2,1-3H3.
What are the key properties of 1-[5-(2-bromoacetyl)-1-methylpyrazol-3-yl]-4-ethoxypentan-1-one?
1-[5-(2-bromoacetyl)-1-methylpyrazol-3-yl]-4-ethoxypentan-1-one has a molecular weight of 331.21 g/mol, XLogP of 2.39, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(2-bromoacetyl)-1-methylpyrazol-3-yl]-4-ethoxypentan-1-one is sourced from PubChem (CID 58505903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).