1-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]-4-methylpyrimidin-2-one

C12H15BrN4O — CID 114217423

IUPAC1-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]-4-methylpyrimidin-2-one
SMILESCCc1nn(C)c(Cn2ccc(C)nc2=O)c1Br
InChIInChI=1S/C12H15BrN4O/c1-4-9-11(13)10(16(3)15-9)7-17-6-5-8(2)14-12(17)18/h5-6H,4,7H2,1-3H3
InChIKeyLWXAKHFXVHHQAJ-UHFFFAOYSA-N
MW311.18 g/mol
LogP1.66
Rot. Bonds3

About 1-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]-4-methylpyrimidin-2-one

1-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]-4-methylpyrimidin-2-one (PubChem CID 114217423) has the molecular formula C12H15BrN4O and a molecular weight of 311.18 g/mol. Its IUPAC name is 1-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]-4-methylpyrimidin-2-one.

Molecular Properties

Compound Name1-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]-4-methylpyrimidin-2-one
PubChem CID114217423
Molecular FormulaC12H15BrN4O
Molecular Weight311.18 g/mol
Exact Mass310.04
IUPAC Name1-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]-4-methylpyrimidin-2-one
SMILESCCc1nn(C)c(Cn2ccc(C)nc2=O)c1Br
InChIInChI=1S/C12H15BrN4O/c1-4-9-11(13)10(16(3)15-9)7-17-6-5-8(2)14-12(17)18/h5-6H,4,7H2,1-3H3
InChIKeyLWXAKHFXVHHQAJ-UHFFFAOYSA-N
XLogP1.66
TPSA52.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.18
LogP ≤ 51.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 1-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]pyrrole-2-carboxylate
CID 105421889
4-bromo-5-(bromomethyl)-3-ethyl-1-methylpyrazole
CID 81223578
1-[1-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]pyrrol-3-yl]propan-1-one
CID 79098629
2-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-1-(3,5-dibromophenyl)ethanone
CID 107976985
1-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-3-propylimidazol-2-one
CID 80582219
1-[1-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]pyrrol-3-yl]-2-methylpropan-1-ol
CID 79097692
1-[1-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]pyrrol-3-yl]propan-2-amine
CID 66406497
1-but-3-ynyl-4-methylpyrimidin-2-one
CID 130485262
4-methyl-1-(2-methylbutyl)pyrimidin-2-one
CID 130485301
1-[1-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]pyrrol-3-yl]butan-1-amine
CID 79109540
1-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]-3-methylpiperidin-4-one
CID 114500385
4-methyl-1-(1H-pyrazol-4-ylmethyl)pyrimidin-2-one
CID 130569593

Frequently Asked Questions

What is the IUPAC name of 1-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]-4-methylpyrimidin-2-one?
The IUPAC name of 1-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]-4-methylpyrimidin-2-one (CID 114217423) is 1-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]-4-methylpyrimidin-2-one.
What is the SMILES notation for 1-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]-4-methylpyrimidin-2-one?
The canonical SMILES for 1-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]-4-methylpyrimidin-2-one is CCc1nn(C)c(Cn2ccc(C)nc2=O)c1Br.
What is the InChIKey of 1-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]-4-methylpyrimidin-2-one?
The InChIKey is LWXAKHFXVHHQAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrN4O/c1-4-9-11(13)10(16(3)15-9)7-17-6-5-8(2)14-12(17)18/h5-6H,4,7H2,1-3H3.
What are the key properties of 1-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]-4-methylpyrimidin-2-one?
1-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]-4-methylpyrimidin-2-one has a molecular weight of 311.18 g/mol, XLogP of 1.66, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]-4-methylpyrimidin-2-one is sourced from PubChem (CID 114217423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).