1-(5-bromo-1-propan-2-ylpyrazol-4-yl)-2-(methylamino)ethanone

C9H14BrN3O — CID 84806491

IUPAC1-(5-bromo-1-propan-2-ylpyrazol-4-yl)-2-(methylamino)ethanone
SMILESCNCC(=O)c1cnn(C(C)C)c1Br
InChIInChI=1S/C9H14BrN3O/c1-6(2)13-9(10)7(4-12-13)8(14)5-11-3/h4,6,11H,5H2,1-3H3
InChIKeyRXYZOMDLKHZJGV-UHFFFAOYSA-N
MW260.13 g/mol
LogP1.63
Rot. Bonds4

About 1-(5-bromo-1-propan-2-ylpyrazol-4-yl)-2-(methylamino)ethanone

1-(5-bromo-1-propan-2-ylpyrazol-4-yl)-2-(methylamino)ethanone (PubChem CID 84806491) has the molecular formula C9H14BrN3O and a molecular weight of 260.13 g/mol. Its IUPAC name is 1-(5-bromo-1-propan-2-ylpyrazol-4-yl)-2-(methylamino)ethanone.

Molecular Properties

Compound Name1-(5-bromo-1-propan-2-ylpyrazol-4-yl)-2-(methylamino)ethanone
PubChem CID84806491
Molecular FormulaC9H14BrN3O
Molecular Weight260.13 g/mol
Exact Mass259.03
IUPAC Name1-(5-bromo-1-propan-2-ylpyrazol-4-yl)-2-(methylamino)ethanone
SMILESCNCC(=O)c1cnn(C(C)C)c1Br
InChIInChI=1S/C9H14BrN3O/c1-6(2)13-9(10)7(4-12-13)8(14)5-11-3/h4,6,11H,5H2,1-3H3
InChIKeyRXYZOMDLKHZJGV-UHFFFAOYSA-N
XLogP1.63
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.13
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-1-propan-2-ylpyrazol-4-yl)-2-(methylamino)ethanone?
The IUPAC name of 1-(5-bromo-1-propan-2-ylpyrazol-4-yl)-2-(methylamino)ethanone (CID 84806491) is 1-(5-bromo-1-propan-2-ylpyrazol-4-yl)-2-(methylamino)ethanone.
What is the SMILES notation for 1-(5-bromo-1-propan-2-ylpyrazol-4-yl)-2-(methylamino)ethanone?
The canonical SMILES for 1-(5-bromo-1-propan-2-ylpyrazol-4-yl)-2-(methylamino)ethanone is CNCC(=O)c1cnn(C(C)C)c1Br.
What is the InChIKey of 1-(5-bromo-1-propan-2-ylpyrazol-4-yl)-2-(methylamino)ethanone?
The InChIKey is RXYZOMDLKHZJGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14BrN3O/c1-6(2)13-9(10)7(4-12-13)8(14)5-11-3/h4,6,11H,5H2,1-3H3.
What are the key properties of 1-(5-bromo-1-propan-2-ylpyrazol-4-yl)-2-(methylamino)ethanone?
1-(5-bromo-1-propan-2-ylpyrazol-4-yl)-2-(methylamino)ethanone has a molecular weight of 260.13 g/mol, XLogP of 1.63, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromo-1-propan-2-ylpyrazol-4-yl)-2-(methylamino)ethanone is sourced from PubChem (CID 84806491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).