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

C12H17BrN4O2 — CID 66069010

IUPAC1-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-3-ethylpiperazine-2,6-dione
SMILESCCC1NCC(=O)N(Cc2c(Br)c(C)nn2C)C1=O
InChIInChI=1S/C12H17BrN4O2/c1-4-8-12(19)17(10(18)5-14-8)6-9-11(13)7(2)15-16(9)3/h8,14H,4-6H2,1-3H3
InChIKeyUUQHHNNTIXWGOS-UHFFFAOYSA-N
MW329.20 g/mol
LogP0.73
Rot. Bonds3

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

1-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-3-ethylpiperazine-2,6-dione (PubChem CID 66069010) 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-ethylpiperazine-2,6-dione.

Molecular Properties

Compound Name1-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-3-ethylpiperazine-2,6-dione
PubChem CID66069010
Molecular FormulaC12H17BrN4O2
Molecular Weight329.20 g/mol
Exact Mass328.05
IUPAC Name1-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-3-ethylpiperazine-2,6-dione
SMILESCCC1NCC(=O)N(Cc2c(Br)c(C)nn2C)C1=O
InChIInChI=1S/C12H17BrN4O2/c1-4-8-12(19)17(10(18)5-14-8)6-9-11(13)7(2)15-16(9)3/h8,14H,4-6H2,1-3H3
InChIKeyUUQHHNNTIXWGOS-UHFFFAOYSA-N
XLogP0.73
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
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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Frequently Asked Questions

What is the IUPAC name of 1-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-3-ethylpiperazine-2,6-dione?
The IUPAC name of 1-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-3-ethylpiperazine-2,6-dione (CID 66069010) is 1-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-3-ethylpiperazine-2,6-dione.
What is the SMILES notation for 1-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-3-ethylpiperazine-2,6-dione?
The canonical SMILES for 1-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-3-ethylpiperazine-2,6-dione is CCC1NCC(=O)N(Cc2c(Br)c(C)nn2C)C1=O.
What is the InChIKey of 1-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-3-ethylpiperazine-2,6-dione?
The InChIKey is UUQHHNNTIXWGOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrN4O2/c1-4-8-12(19)17(10(18)5-14-8)6-9-11(13)7(2)15-16(9)3/h8,14H,4-6H2,1-3H3.
What are the key properties of 1-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-3-ethylpiperazine-2,6-dione?
1-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-3-ethylpiperazine-2,6-dione has a molecular weight of 329.20 g/mol, XLogP of 0.73, 3 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-ethylpiperazine-2,6-dione is sourced from PubChem (CID 66069010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).