1-[(1-propan-2-ylpyrazol-3-yl)methyl]piperazine-2,5-dione

C11H16N4O2 — CID 64873058

IUPAC1-[(1-propan-2-ylpyrazol-3-yl)methyl]piperazine-2,5-dione
SMILESCC(C)n1ccc(CN2CC(=O)NCC2=O)n1
InChIInChI=1S/C11H16N4O2/c1-8(2)15-4-3-9(13-15)6-14-7-10(16)12-5-11(14)17/h3-4,8H,5-7H2,1-2H3,(H,12,16)
InChIKeyPSDNFWJETIJEMR-UHFFFAOYSA-N
MW236.27 g/mol
LogP-0.08
Rot. Bonds3

About 1-[(1-propan-2-ylpyrazol-3-yl)methyl]piperazine-2,5-dione

1-[(1-propan-2-ylpyrazol-3-yl)methyl]piperazine-2,5-dione (PubChem CID 64873058) has the molecular formula C11H16N4O2 and a molecular weight of 236.27 g/mol. Its IUPAC name is 1-[(1-propan-2-ylpyrazol-3-yl)methyl]piperazine-2,5-dione.

Molecular Properties

Compound Name1-[(1-propan-2-ylpyrazol-3-yl)methyl]piperazine-2,5-dione
PubChem CID64873058
Molecular FormulaC11H16N4O2
Molecular Weight236.27 g/mol
Exact Mass236.13
IUPAC Name1-[(1-propan-2-ylpyrazol-3-yl)methyl]piperazine-2,5-dione
SMILESCC(C)n1ccc(CN2CC(=O)NCC2=O)n1
InChIInChI=1S/C11H16N4O2/c1-8(2)15-4-3-9(13-15)6-14-7-10(16)12-5-11(14)17/h3-4,8H,5-7H2,1-2H3,(H,12,16)
InChIKeyPSDNFWJETIJEMR-UHFFFAOYSA-N
XLogP-0.08
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 5-0.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(1-propan-2-ylpyrazol-3-yl)methyl]piperazine-2,5-dione?
The IUPAC name of 1-[(1-propan-2-ylpyrazol-3-yl)methyl]piperazine-2,5-dione (CID 64873058) is 1-[(1-propan-2-ylpyrazol-3-yl)methyl]piperazine-2,5-dione.
What is the SMILES notation for 1-[(1-propan-2-ylpyrazol-3-yl)methyl]piperazine-2,5-dione?
The canonical SMILES for 1-[(1-propan-2-ylpyrazol-3-yl)methyl]piperazine-2,5-dione is CC(C)n1ccc(CN2CC(=O)NCC2=O)n1.
What is the InChIKey of 1-[(1-propan-2-ylpyrazol-3-yl)methyl]piperazine-2,5-dione?
The InChIKey is PSDNFWJETIJEMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N4O2/c1-8(2)15-4-3-9(13-15)6-14-7-10(16)12-5-11(14)17/h3-4,8H,5-7H2,1-2H3,(H,12,16).
What are the key properties of 1-[(1-propan-2-ylpyrazol-3-yl)methyl]piperazine-2,5-dione?
1-[(1-propan-2-ylpyrazol-3-yl)methyl]piperazine-2,5-dione has a molecular weight of 236.27 g/mol, XLogP of -0.08, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1-propan-2-ylpyrazol-3-yl)methyl]piperazine-2,5-dione is sourced from PubChem (CID 64873058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).