2-[(2,5-dimethylpyrazol-3-yl)methyl]-1,6,7,8,9,9a-hexahydropyrazino[1,2-a]pyrazine-3,4-dione

C13H19N5O2 — CID 80732448

IUPAC2-[(2,5-dimethylpyrazol-3-yl)methyl]-1,6,7,8,9,9a-hexahydropyrazino[1,2-a]pyrazine-3,4-dione
SMILESCc1cc(CN2CC3CNCCN3C(=O)C2=O)n(C)n1
InChIInChI=1S/C13H19N5O2/c1-9-5-10(16(2)15-9)7-17-8-11-6-14-3-4-18(11)13(20)12(17)19/h5,11,14H,3-4,6-8H2,1-2H3
InChIKeyUKIFXODTCJHNNH-UHFFFAOYSA-N
MW277.33 g/mol
LogP-1.13
Rot. Bonds2

About 2-[(2,5-dimethylpyrazol-3-yl)methyl]-1,6,7,8,9,9a-hexahydropyrazino[1,2-a]pyrazine-3,4-dione

2-[(2,5-dimethylpyrazol-3-yl)methyl]-1,6,7,8,9,9a-hexahydropyrazino[1,2-a]pyrazine-3,4-dione (PubChem CID 80732448) has the molecular formula C13H19N5O2 and a molecular weight of 277.33 g/mol. Its IUPAC name is 2-[(2,5-dimethylpyrazol-3-yl)methyl]-1,6,7,8,9,9a-hexahydropyrazino[1,2-a]pyrazine-3,4-dione.

Molecular Properties

Compound Name2-[(2,5-dimethylpyrazol-3-yl)methyl]-1,6,7,8,9,9a-hexahydropyrazino[1,2-a]pyrazine-3,4-dione
PubChem CID80732448
Molecular FormulaC13H19N5O2
Molecular Weight277.33 g/mol
Exact Mass277.15
IUPAC Name2-[(2,5-dimethylpyrazol-3-yl)methyl]-1,6,7,8,9,9a-hexahydropyrazino[1,2-a]pyrazine-3,4-dione
SMILESCc1cc(CN2CC3CNCCN3C(=O)C2=O)n(C)n1
InChIInChI=1S/C13H19N5O2/c1-9-5-10(16(2)15-9)7-17-8-11-6-14-3-4-18(11)13(20)12(17)19/h5,11,14H,3-4,6-8H2,1-2H3
InChIKeyUKIFXODTCJHNNH-UHFFFAOYSA-N
XLogP-1.13
TPSA70.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.33
LogP ≤ 5-1.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(2,5-dimethylpyrazol-3-yl)methyl]-1,6,7,8,9,9a-hexahydropyrazino[1,2-a]pyrazine-3,4-dione?
The IUPAC name of 2-[(2,5-dimethylpyrazol-3-yl)methyl]-1,6,7,8,9,9a-hexahydropyrazino[1,2-a]pyrazine-3,4-dione (CID 80732448) is 2-[(2,5-dimethylpyrazol-3-yl)methyl]-1,6,7,8,9,9a-hexahydropyrazino[1,2-a]pyrazine-3,4-dione.
What is the SMILES notation for 2-[(2,5-dimethylpyrazol-3-yl)methyl]-1,6,7,8,9,9a-hexahydropyrazino[1,2-a]pyrazine-3,4-dione?
The canonical SMILES for 2-[(2,5-dimethylpyrazol-3-yl)methyl]-1,6,7,8,9,9a-hexahydropyrazino[1,2-a]pyrazine-3,4-dione is Cc1cc(CN2CC3CNCCN3C(=O)C2=O)n(C)n1.
What is the InChIKey of 2-[(2,5-dimethylpyrazol-3-yl)methyl]-1,6,7,8,9,9a-hexahydropyrazino[1,2-a]pyrazine-3,4-dione?
The InChIKey is UKIFXODTCJHNNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N5O2/c1-9-5-10(16(2)15-9)7-17-8-11-6-14-3-4-18(11)13(20)12(17)19/h5,11,14H,3-4,6-8H2,1-2H3.
What are the key properties of 2-[(2,5-dimethylpyrazol-3-yl)methyl]-1,6,7,8,9,9a-hexahydropyrazino[1,2-a]pyrazine-3,4-dione?
2-[(2,5-dimethylpyrazol-3-yl)methyl]-1,6,7,8,9,9a-hexahydropyrazino[1,2-a]pyrazine-3,4-dione has a molecular weight of 277.33 g/mol, XLogP of -1.13, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,5-dimethylpyrazol-3-yl)methyl]-1,6,7,8,9,9a-hexahydropyrazino[1,2-a]pyrazine-3,4-dione is sourced from PubChem (CID 80732448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).