3-methyl-1-[(1-propan-2-ylpyrazol-3-yl)methyl]piperazine-2,6-dione

C12H18N4O2 — CID 66074316

IUPAC3-methyl-1-[(1-propan-2-ylpyrazol-3-yl)methyl]piperazine-2,6-dione
SMILESCC1NCC(=O)N(Cc2ccn(C(C)C)n2)C1=O
InChIInChI=1S/C12H18N4O2/c1-8(2)16-5-4-10(14-16)7-15-11(17)6-13-9(3)12(15)18/h4-5,8-9,13H,6-7H2,1-3H3
InChIKeyCRUBNNBQJWLFAL-UHFFFAOYSA-N
MW250.30 g/mol
LogP0.31
Rot. Bonds3

About 3-methyl-1-[(1-propan-2-ylpyrazol-3-yl)methyl]piperazine-2,6-dione

3-methyl-1-[(1-propan-2-ylpyrazol-3-yl)methyl]piperazine-2,6-dione (PubChem CID 66074316) has the molecular formula C12H18N4O2 and a molecular weight of 250.30 g/mol. Its IUPAC name is 3-methyl-1-[(1-propan-2-ylpyrazol-3-yl)methyl]piperazine-2,6-dione.

Molecular Properties

Compound Name3-methyl-1-[(1-propan-2-ylpyrazol-3-yl)methyl]piperazine-2,6-dione
PubChem CID66074316
Molecular FormulaC12H18N4O2
Molecular Weight250.30 g/mol
Exact Mass250.14
IUPAC Name3-methyl-1-[(1-propan-2-ylpyrazol-3-yl)methyl]piperazine-2,6-dione
SMILESCC1NCC(=O)N(Cc2ccn(C(C)C)n2)C1=O
InChIInChI=1S/C12H18N4O2/c1-8(2)16-5-4-10(14-16)7-15-11(17)6-13-9(3)12(15)18/h4-5,8-9,13H,6-7H2,1-3H3
InChIKeyCRUBNNBQJWLFAL-UHFFFAOYSA-N
XLogP0.31
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.30
LogP ≤ 50.31
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 3-methyl-1-[(1-propan-2-ylpyrazol-3-yl)methyl]piperazine-2,6-dione?
The IUPAC name of 3-methyl-1-[(1-propan-2-ylpyrazol-3-yl)methyl]piperazine-2,6-dione (CID 66074316) is 3-methyl-1-[(1-propan-2-ylpyrazol-3-yl)methyl]piperazine-2,6-dione.
What is the SMILES notation for 3-methyl-1-[(1-propan-2-ylpyrazol-3-yl)methyl]piperazine-2,6-dione?
The canonical SMILES for 3-methyl-1-[(1-propan-2-ylpyrazol-3-yl)methyl]piperazine-2,6-dione is CC1NCC(=O)N(Cc2ccn(C(C)C)n2)C1=O.
What is the InChIKey of 3-methyl-1-[(1-propan-2-ylpyrazol-3-yl)methyl]piperazine-2,6-dione?
The InChIKey is CRUBNNBQJWLFAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4O2/c1-8(2)16-5-4-10(14-16)7-15-11(17)6-13-9(3)12(15)18/h4-5,8-9,13H,6-7H2,1-3H3.
What are the key properties of 3-methyl-1-[(1-propan-2-ylpyrazol-3-yl)methyl]piperazine-2,6-dione?
3-methyl-1-[(1-propan-2-ylpyrazol-3-yl)methyl]piperazine-2,6-dione has a molecular weight of 250.30 g/mol, XLogP of 0.31, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-[(1-propan-2-ylpyrazol-3-yl)methyl]piperazine-2,6-dione is sourced from PubChem (CID 66074316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).