3-butan-2-yl-1-(1-methylpyrazol-4-yl)piperazine-2,5-dione

C12H18N4O2 — CID 64960454

IUPAC3-butan-2-yl-1-(1-methylpyrazol-4-yl)piperazine-2,5-dione
SMILESCCC(C)C1NC(=O)CN(c2cnn(C)c2)C1=O
InChIInChI=1S/C12H18N4O2/c1-4-8(2)11-12(18)16(7-10(17)14-11)9-5-13-15(3)6-9/h5-6,8,11H,4,7H2,1-3H3,(H,14,17)
InChIKeyLJQGESLBZZVBRW-UHFFFAOYSA-N
MW250.30 g/mol
LogP0.30
Rot. Bonds3

About 3-butan-2-yl-1-(1-methylpyrazol-4-yl)piperazine-2,5-dione

3-butan-2-yl-1-(1-methylpyrazol-4-yl)piperazine-2,5-dione (PubChem CID 64960454) has the molecular formula C12H18N4O2 and a molecular weight of 250.30 g/mol. Its IUPAC name is 3-butan-2-yl-1-(1-methylpyrazol-4-yl)piperazine-2,5-dione.

Molecular Properties

Compound Name3-butan-2-yl-1-(1-methylpyrazol-4-yl)piperazine-2,5-dione
PubChem CID64960454
Molecular FormulaC12H18N4O2
Molecular Weight250.30 g/mol
Exact Mass250.14
IUPAC Name3-butan-2-yl-1-(1-methylpyrazol-4-yl)piperazine-2,5-dione
SMILESCCC(C)C1NC(=O)CN(c2cnn(C)c2)C1=O
InChIInChI=1S/C12H18N4O2/c1-4-8(2)11-12(18)16(7-10(17)14-11)9-5-13-15(3)6-9/h5-6,8,11H,4,7H2,1-3H3,(H,14,17)
InChIKeyLJQGESLBZZVBRW-UHFFFAOYSA-N
XLogP0.30
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.30
LogP ≤ 50.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-butan-2-yl-1-[(1-methylpyrazol-4-yl)methyl]piperazine-2,5-dione
CID 64878609
1-(4-bromo-3,5-dimethylphenyl)-3-butan-2-ylpiperazine-2,5-dione
CID 107580171
3-butan-2-yl-1-thiophen-3-ylpiperazine-2,5-dione
CID 66355639
3-butan-2-yl-1-methylpiperazine-2,5-dione
CID 64880533
3-butan-2-yl-1-(3-ethylphenyl)piperazine-2,5-dione
CID 64959213
3-butan-2-yl-1-(4-methyl-3-pyridinyl)piperazine-2,5-dione
CID 64970698
3-butan-2-yl-1-(2-fluoroethyl)piperazine-2,5-dione
CID 80697451
3-butan-2-yl-1-(2,6-difluorophenyl)piperazine-2,5-dione
CID 64960024
3-butan-2-yl-1-pentylpiperazine-2,5-dione
CID 64881502
3-butan-2-yl-1-(2-chlorophenyl)piperazine-2,5-dione
CID 64962602
3-butan-2-yl-1-(4-fluoro-3-methoxyphenyl)piperazine-2,5-dione
CID 114840990
3-butan-2-yl-1-pyridin-3-yl-1,4-diazepane-2,5-dione
CID 64956259

Frequently Asked Questions

What is the IUPAC name of 3-butan-2-yl-1-(1-methylpyrazol-4-yl)piperazine-2,5-dione?
The IUPAC name of 3-butan-2-yl-1-(1-methylpyrazol-4-yl)piperazine-2,5-dione (CID 64960454) is 3-butan-2-yl-1-(1-methylpyrazol-4-yl)piperazine-2,5-dione.
What is the SMILES notation for 3-butan-2-yl-1-(1-methylpyrazol-4-yl)piperazine-2,5-dione?
The canonical SMILES for 3-butan-2-yl-1-(1-methylpyrazol-4-yl)piperazine-2,5-dione is CCC(C)C1NC(=O)CN(c2cnn(C)c2)C1=O.
What is the InChIKey of 3-butan-2-yl-1-(1-methylpyrazol-4-yl)piperazine-2,5-dione?
The InChIKey is LJQGESLBZZVBRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4O2/c1-4-8(2)11-12(18)16(7-10(17)14-11)9-5-13-15(3)6-9/h5-6,8,11H,4,7H2,1-3H3,(H,14,17).
What are the key properties of 3-butan-2-yl-1-(1-methylpyrazol-4-yl)piperazine-2,5-dione?
3-butan-2-yl-1-(1-methylpyrazol-4-yl)piperazine-2,5-dione has a molecular weight of 250.30 g/mol, XLogP of 0.30, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butan-2-yl-1-(1-methylpyrazol-4-yl)piperazine-2,5-dione is sourced from PubChem (CID 64960454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).