4-[3-(3,5-dimethylpyrazol-1-yl)propanoyl]-3-methylpiperazine-2,6-dione

C13H18N4O3 — CID 66060966

IUPAC4-[3-(3,5-dimethylpyrazol-1-yl)propanoyl]-3-methylpiperazine-2,6-dione
SMILESCc1cc(C)n(CCC(=O)N2CC(=O)NC(=O)C2C)n1
InChIInChI=1S/C13H18N4O3/c1-8-6-9(2)17(15-8)5-4-12(19)16-7-11(18)14-13(20)10(16)3/h6,10H,4-5,7H2,1-3H3,(H,14,18,20)
InChIKeyNMIXCHAPCJFNRL-UHFFFAOYSA-N
MW278.31 g/mol
LogP-0.24
Rot. Bonds3

About 4-[3-(3,5-dimethylpyrazol-1-yl)propanoyl]-3-methylpiperazine-2,6-dione

4-[3-(3,5-dimethylpyrazol-1-yl)propanoyl]-3-methylpiperazine-2,6-dione (PubChem CID 66060966) has the molecular formula C13H18N4O3 and a molecular weight of 278.31 g/mol. Its IUPAC name is 4-[3-(3,5-dimethylpyrazol-1-yl)propanoyl]-3-methylpiperazine-2,6-dione.

Molecular Properties

Compound Name4-[3-(3,5-dimethylpyrazol-1-yl)propanoyl]-3-methylpiperazine-2,6-dione
PubChem CID66060966
Molecular FormulaC13H18N4O3
Molecular Weight278.31 g/mol
Exact Mass278.14
IUPAC Name4-[3-(3,5-dimethylpyrazol-1-yl)propanoyl]-3-methylpiperazine-2,6-dione
SMILESCc1cc(C)n(CCC(=O)N2CC(=O)NC(=O)C2C)n1
InChIInChI=1S/C13H18N4O3/c1-8-6-9(2)17(15-8)5-4-12(19)16-7-11(18)14-13(20)10(16)3/h6,10H,4-5,7H2,1-3H3,(H,14,18,20)
InChIKeyNMIXCHAPCJFNRL-UHFFFAOYSA-N
XLogP-0.24
TPSA84.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.31
LogP ≤ 5-0.24
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 4-[3-(3,5-dimethylpyrazol-1-yl)propanoyl]-3-methylpiperazine-2,6-dione?
The IUPAC name of 4-[3-(3,5-dimethylpyrazol-1-yl)propanoyl]-3-methylpiperazine-2,6-dione (CID 66060966) is 4-[3-(3,5-dimethylpyrazol-1-yl)propanoyl]-3-methylpiperazine-2,6-dione.
What is the SMILES notation for 4-[3-(3,5-dimethylpyrazol-1-yl)propanoyl]-3-methylpiperazine-2,6-dione?
The canonical SMILES for 4-[3-(3,5-dimethylpyrazol-1-yl)propanoyl]-3-methylpiperazine-2,6-dione is Cc1cc(C)n(CCC(=O)N2CC(=O)NC(=O)C2C)n1.
What is the InChIKey of 4-[3-(3,5-dimethylpyrazol-1-yl)propanoyl]-3-methylpiperazine-2,6-dione?
The InChIKey is NMIXCHAPCJFNRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4O3/c1-8-6-9(2)17(15-8)5-4-12(19)16-7-11(18)14-13(20)10(16)3/h6,10H,4-5,7H2,1-3H3,(H,14,18,20).
What are the key properties of 4-[3-(3,5-dimethylpyrazol-1-yl)propanoyl]-3-methylpiperazine-2,6-dione?
4-[3-(3,5-dimethylpyrazol-1-yl)propanoyl]-3-methylpiperazine-2,6-dione has a molecular weight of 278.31 g/mol, XLogP of -0.24, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(3,5-dimethylpyrazol-1-yl)propanoyl]-3-methylpiperazine-2,6-dione is sourced from PubChem (CID 66060966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).