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

C13H20N4O2 — CID 64878609

IUPAC3-butan-2-yl-1-[(1-methylpyrazol-4-yl)methyl]piperazine-2,5-dione
SMILESCCC(C)C1NC(=O)CN(Cc2cnn(C)c2)C1=O
InChIInChI=1S/C13H20N4O2/c1-4-9(2)12-13(19)17(8-11(18)15-12)7-10-5-14-16(3)6-10/h5-6,9,12H,4,7-8H2,1-3H3,(H,15,18)
InChIKeyJDLWWWLCLHYYEY-UHFFFAOYSA-N
MW264.33 g/mol
LogP0.29
Rot. Bonds4

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

3-butan-2-yl-1-[(1-methylpyrazol-4-yl)methyl]piperazine-2,5-dione (PubChem CID 64878609) has the molecular formula C13H20N4O2 and a molecular weight of 264.33 g/mol. Its IUPAC name is 3-butan-2-yl-1-[(1-methylpyrazol-4-yl)methyl]piperazine-2,5-dione.

Molecular Properties

Compound Name3-butan-2-yl-1-[(1-methylpyrazol-4-yl)methyl]piperazine-2,5-dione
PubChem CID64878609
Molecular FormulaC13H20N4O2
Molecular Weight264.33 g/mol
Exact Mass264.16
IUPAC Name3-butan-2-yl-1-[(1-methylpyrazol-4-yl)methyl]piperazine-2,5-dione
SMILESCCC(C)C1NC(=O)CN(Cc2cnn(C)c2)C1=O
InChIInChI=1S/C13H20N4O2/c1-4-9(2)12-13(19)17(8-11(18)15-12)7-10-5-14-16(3)6-10/h5-6,9,12H,4,7-8H2,1-3H3,(H,15,18)
InChIKeyJDLWWWLCLHYYEY-UHFFFAOYSA-N
XLogP0.29
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.33
LogP ≤ 50.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-butan-2-yl-1-(1-methylpyrazol-4-yl)piperazine-2,5-dione
CID 64960454
3-butan-2-yl-1-[(4-fluorophenyl)methyl]piperazine-2,5-dione
CID 64878994
3-butan-2-yl-1-(2-fluoroethyl)piperazine-2,5-dione
CID 80697451
3-butan-2-yl-1-pentylpiperazine-2,5-dione
CID 64881502
3-methyl-1-[(1-methylpyrazol-4-yl)methyl]-1,4-diazepane-2,5-dione
CID 64884532
3-butan-2-yl-1-(2-methoxyethyl)piperazine-2,5-dione
CID 64881503
3-butan-2-yl-1-methylpiperazine-2,5-dione
CID 64880533
3-butan-2-yl-1-but-3-ynylpiperazine-2,5-dione
CID 64972451
3-butan-2-yl-1-[2-(1,3-thiazol-2-yl)ethyl]piperazine-2,5-dione
CID 64970385
3-butan-2-yl-1-[2-(1-methylpiperidin-4-yl)ethyl]piperazine-2,5-dione
CID 114516865
3-butan-2-yl-1-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)piperazine-2,5-dione
CID 115334981
3-butan-2-yl-1-[(5-methyloxolan-2-yl)methyl]piperazine-2,5-dione
CID 103142001

Frequently Asked Questions

What is the IUPAC name of 3-butan-2-yl-1-[(1-methylpyrazol-4-yl)methyl]piperazine-2,5-dione?
The IUPAC name of 3-butan-2-yl-1-[(1-methylpyrazol-4-yl)methyl]piperazine-2,5-dione (CID 64878609) is 3-butan-2-yl-1-[(1-methylpyrazol-4-yl)methyl]piperazine-2,5-dione.
What is the SMILES notation for 3-butan-2-yl-1-[(1-methylpyrazol-4-yl)methyl]piperazine-2,5-dione?
The canonical SMILES for 3-butan-2-yl-1-[(1-methylpyrazol-4-yl)methyl]piperazine-2,5-dione is CCC(C)C1NC(=O)CN(Cc2cnn(C)c2)C1=O.
What is the InChIKey of 3-butan-2-yl-1-[(1-methylpyrazol-4-yl)methyl]piperazine-2,5-dione?
The InChIKey is JDLWWWLCLHYYEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4O2/c1-4-9(2)12-13(19)17(8-11(18)15-12)7-10-5-14-16(3)6-10/h5-6,9,12H,4,7-8H2,1-3H3,(H,15,18).
What are the key properties of 3-butan-2-yl-1-[(1-methylpyrazol-4-yl)methyl]piperazine-2,5-dione?
3-butan-2-yl-1-[(1-methylpyrazol-4-yl)methyl]piperazine-2,5-dione has a molecular weight of 264.33 g/mol, XLogP of 0.29, 4 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)methyl]piperazine-2,5-dione is sourced from PubChem (CID 64878609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).