1-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-3,3-dimethylpiperazine-2,6-dione

C12H17BrN4O2 — CID 66067119

IUPAC1-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-3,3-dimethylpiperazine-2,6-dione
SMILESCc1nn(C)c(CN2C(=O)CNC(C)(C)C2=O)c1Br
InChIInChI=1S/C12H17BrN4O2/c1-7-10(13)8(16(4)15-7)6-17-9(18)5-14-12(2,3)11(17)19/h14H,5-6H2,1-4H3
InChIKeyTYJGIOFXMAISHW-UHFFFAOYSA-N
MW329.20 g/mol
LogP0.73
Rot. Bonds2

About 1-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-3,3-dimethylpiperazine-2,6-dione

1-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-3,3-dimethylpiperazine-2,6-dione (PubChem CID 66067119) has the molecular formula C12H17BrN4O2 and a molecular weight of 329.20 g/mol. Its IUPAC name is 1-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-3,3-dimethylpiperazine-2,6-dione.

Molecular Properties

Compound Name1-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-3,3-dimethylpiperazine-2,6-dione
PubChem CID66067119
Molecular FormulaC12H17BrN4O2
Molecular Weight329.20 g/mol
Exact Mass328.05
IUPAC Name1-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-3,3-dimethylpiperazine-2,6-dione
SMILESCc1nn(C)c(CN2C(=O)CNC(C)(C)C2=O)c1Br
InChIInChI=1S/C12H17BrN4O2/c1-7-10(13)8(16(4)15-7)6-17-9(18)5-14-12(2,3)11(17)19/h14H,5-6H2,1-4H3
InChIKeyTYJGIOFXMAISHW-UHFFFAOYSA-N
XLogP0.73
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.20
LogP ≤ 50.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-3-ethylpiperazine-2,6-dione
CID 66069010
1-ethyl-3,3-dimethylpiperazine-2,6-dione
CID 66067687
1-[(5-bromothiophen-2-yl)methyl]-3,3-dimethylpiperazine-2,6-dione
CID 66068846
3,3-dimethyl-1-[(6-methyl-2-pyridinyl)methyl]piperazine-2,6-dione
CID 79260717
3,3-dimethyl-1-[2-(4-methylpiperazin-1-yl)ethyl]piperazine-2,6-dione
CID 82892131
1-(3,3-dimethylbutyl)-3,3-dimethylpiperazine-2,6-dione
CID 66069806
1-amino-3-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-1,3-diazinan-2-one
CID 104601268
1-but-3-ynyl-3,3-dimethylpiperazine-2,6-dione
CID 66069047
3,3-dimethyl-1-(pyridin-3-ylmethyl)piperazine-2,6-dione
CID 66069619
1-[(2,3-difluorophenyl)methyl]-3,3-dimethylpiperazine-2,6-dione
CID 66068262
2-[1-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]piperidin-4-yl]acetic acid
CID 79609066
(2S,6R)-4-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-2,6-dimethylmorpholine
CID 104960036

Frequently Asked Questions

What is the IUPAC name of 1-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-3,3-dimethylpiperazine-2,6-dione?
The IUPAC name of 1-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-3,3-dimethylpiperazine-2,6-dione (CID 66067119) is 1-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-3,3-dimethylpiperazine-2,6-dione.
What is the SMILES notation for 1-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-3,3-dimethylpiperazine-2,6-dione?
The canonical SMILES for 1-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-3,3-dimethylpiperazine-2,6-dione is Cc1nn(C)c(CN2C(=O)CNC(C)(C)C2=O)c1Br.
What is the InChIKey of 1-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-3,3-dimethylpiperazine-2,6-dione?
The InChIKey is TYJGIOFXMAISHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrN4O2/c1-7-10(13)8(16(4)15-7)6-17-9(18)5-14-12(2,3)11(17)19/h14H,5-6H2,1-4H3.
What are the key properties of 1-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-3,3-dimethylpiperazine-2,6-dione?
1-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-3,3-dimethylpiperazine-2,6-dione has a molecular weight of 329.20 g/mol, XLogP of 0.73, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-3,3-dimethylpiperazine-2,6-dione is sourced from PubChem (CID 66067119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).