1-(4-bromo-1-methylpyrazol-5-yl)-2-(methylamino)propan-1-one

C8H12BrN3O — CID 114668964

IUPAC1-(4-bromo-1-methylpyrazol-5-yl)-2-(methylamino)propan-1-one
SMILESCNC(C)C(=O)c1c(Br)cnn1C
InChIInChI=1S/C8H12BrN3O/c1-5(10-2)8(13)7-6(9)4-11-12(7)3/h4-5,10H,1-3H3
InChIKeyJEJMDUNCPIFECB-UHFFFAOYSA-N
MW246.11 g/mol
LogP0.97
Rot. Bonds3

About 1-(4-bromo-1-methylpyrazol-5-yl)-2-(methylamino)propan-1-one

1-(4-bromo-1-methylpyrazol-5-yl)-2-(methylamino)propan-1-one (PubChem CID 114668964) has the molecular formula C8H12BrN3O and a molecular weight of 246.11 g/mol. Its IUPAC name is 1-(4-bromo-1-methylpyrazol-5-yl)-2-(methylamino)propan-1-one.

Molecular Properties

Compound Name1-(4-bromo-1-methylpyrazol-5-yl)-2-(methylamino)propan-1-one
PubChem CID114668964
Molecular FormulaC8H12BrN3O
Molecular Weight246.11 g/mol
Exact Mass245.02
IUPAC Name1-(4-bromo-1-methylpyrazol-5-yl)-2-(methylamino)propan-1-one
SMILESCNC(C)C(=O)c1c(Br)cnn1C
InChIInChI=1S/C8H12BrN3O/c1-5(10-2)8(13)7-6(9)4-11-12(7)3/h4-5,10H,1-3H3
InChIKeyJEJMDUNCPIFECB-UHFFFAOYSA-N
XLogP0.97
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.11
LogP ≤ 50.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-bromo-1-methyl-N-propan-2-ylpyrazole-5-carboxamide
CID 19475064
2-amino-1-(4-bromo-1-methylpyrazol-5-yl)-4-methylpentan-1-one
CID 114668356
1-(4-bromo-1-methylpyrazol-5-yl)-4-methylpentan-1-one
CID 114639523
1-(4-bromo-1-methylpyrazol-5-yl)-2,2-diethoxyethanone
CID 114641403
1-(4-bromo-1-methylpyrazol-5-yl)-3-methylbutan-1-one
CID 114639107
2-amino-1-(4-bromo-1-methylpyrazol-5-yl)hexan-1-one
CID 114668548
1-(4-bromo-1-methylpyrazol-5-yl)-3-methyl-2-phenylpentan-1-one
CID 115814890
1-(4-bromo-1-methylpyrazol-5-yl)-3,4,4-trimethylpentan-1-one
CID 115814932
(4-bromo-1-methylpyrazol-5-yl)-(5-fluoro-2-pyridinyl)methanone
CID 114641496
1-(4-bromo-1-methylpyrazol-5-yl)-4-methoxy-3-methylbutan-1-one
CID 105135356
(1-aminocyclopentyl)-(4-bromo-1-methylpyrazol-5-yl)methanone
CID 114668649
4-bromo-N-[dimethyl(oxo)-λ6-sulfanylidene]-1-methylpyrazole-5-carboxamide
CID 166241692

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-1-methylpyrazol-5-yl)-2-(methylamino)propan-1-one?
The IUPAC name of 1-(4-bromo-1-methylpyrazol-5-yl)-2-(methylamino)propan-1-one (CID 114668964) is 1-(4-bromo-1-methylpyrazol-5-yl)-2-(methylamino)propan-1-one.
What is the SMILES notation for 1-(4-bromo-1-methylpyrazol-5-yl)-2-(methylamino)propan-1-one?
The canonical SMILES for 1-(4-bromo-1-methylpyrazol-5-yl)-2-(methylamino)propan-1-one is CNC(C)C(=O)c1c(Br)cnn1C.
What is the InChIKey of 1-(4-bromo-1-methylpyrazol-5-yl)-2-(methylamino)propan-1-one?
The InChIKey is JEJMDUNCPIFECB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12BrN3O/c1-5(10-2)8(13)7-6(9)4-11-12(7)3/h4-5,10H,1-3H3.
What are the key properties of 1-(4-bromo-1-methylpyrazol-5-yl)-2-(methylamino)propan-1-one?
1-(4-bromo-1-methylpyrazol-5-yl)-2-(methylamino)propan-1-one has a molecular weight of 246.11 g/mol, XLogP of 0.97, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-1-methylpyrazol-5-yl)-2-(methylamino)propan-1-one is sourced from PubChem (CID 114668964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).