1-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methyl]piperazine-2,6-dione

C11H15ClN4O2 — CID 66061094

IUPAC1-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methyl]piperazine-2,6-dione
SMILESCCn1nc(C)c(Cl)c1CN1C(=O)CNCC1=O
InChIInChI=1S/C11H15ClN4O2/c1-3-16-8(11(12)7(2)14-16)6-15-9(17)4-13-5-10(15)18/h13H,3-6H2,1-2H3
InChIKeyLQUJXQXGNQZZCB-UHFFFAOYSA-N
MW270.72 g/mol
LogP0.32
Rot. Bonds3

About 1-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methyl]piperazine-2,6-dione

1-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methyl]piperazine-2,6-dione (PubChem CID 66061094) has the molecular formula C11H15ClN4O2 and a molecular weight of 270.72 g/mol. Its IUPAC name is 1-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methyl]piperazine-2,6-dione.

Molecular Properties

Compound Name1-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methyl]piperazine-2,6-dione
PubChem CID66061094
Molecular FormulaC11H15ClN4O2
Molecular Weight270.72 g/mol
Exact Mass270.09
IUPAC Name1-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methyl]piperazine-2,6-dione
SMILESCCn1nc(C)c(Cl)c1CN1C(=O)CNCC1=O
InChIInChI=1S/C11H15ClN4O2/c1-3-16-8(11(12)7(2)14-16)6-15-9(17)4-13-5-10(15)18/h13H,3-6H2,1-2H3
InChIKeyLQUJXQXGNQZZCB-UHFFFAOYSA-N
XLogP0.32
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.72
LogP ≤ 50.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

(2R)-1-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methyl]-2-methylpiperazine
CID 82755521
5,6-dichloro-3-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methyl]pyrimidin-4-one
CID 114583038
3-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methyl]piperidin-2-one
CID 104679197
3-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methyl]-1,3-thiazol-2-one
CID 116622694
1-[(1,3-diethylpyrazol-5-yl)methyl]piperazine-2,6-dione
CID 66062447
4-chloro-1-ethyl-5-[(3-ethylazetidin-3-yl)methyl]-3-methylpyrazole
CID 79452376
2-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methyl]-3,4-dihydroisoquinolin-1-one
CID 104501306
4,5-dibromo-2-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methyl]pyridazin-3-one
CID 114386416
1-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methyl]-2-ethylpyrrolidine-2-carboxylic acid
CID 83080450
3-amino-1-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methyl]pyridin-4-one
CID 82990835
4-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methylamino]pyrrolidin-2-one
CID 106189404
5-[2,2-bis(chloromethyl)pentyl]-4-chloro-1-ethyl-3-methylpyrazole
CID 79448143

Frequently Asked Questions

What is the IUPAC name of 1-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methyl]piperazine-2,6-dione?
The IUPAC name of 1-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methyl]piperazine-2,6-dione (CID 66061094) is 1-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methyl]piperazine-2,6-dione.
What is the SMILES notation for 1-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methyl]piperazine-2,6-dione?
The canonical SMILES for 1-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methyl]piperazine-2,6-dione is CCn1nc(C)c(Cl)c1CN1C(=O)CNCC1=O.
What is the InChIKey of 1-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methyl]piperazine-2,6-dione?
The InChIKey is LQUJXQXGNQZZCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15ClN4O2/c1-3-16-8(11(12)7(2)14-16)6-15-9(17)4-13-5-10(15)18/h13H,3-6H2,1-2H3.
What are the key properties of 1-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methyl]piperazine-2,6-dione?
1-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methyl]piperazine-2,6-dione has a molecular weight of 270.72 g/mol, XLogP of 0.32, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methyl]piperazine-2,6-dione is sourced from PubChem (CID 66061094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).