(9aR)-2-[2-(4-acetyl-3,5-dimethylpyrazol-1-yl)acetyl]-8-methyl-3,4,7,9a-tetrahydro-1H-pyrazino[1,2-a]pyrazine-6,9-dione

C17H23N5O4 — CID 95125336

IUPAC(9aR)-2-[2-(4-acetyl-3,5-dimethylpyrazol-1-yl)acetyl]-8-methyl-3,4,7,9a-tetrahydro-1H-pyrazino[1,2-a]pyrazine-6,9-dione
SMILESCC(=O)c1c(C)nn(CC(=O)N2CCN3C(=O)CN(C)C(=O)[C@H]3C2)c1C
InChIInChI=1S/C17H23N5O4/c1-10-16(12(3)23)11(2)22(18-10)9-14(24)20-5-6-21-13(7-20)17(26)19(4)8-15(21)25/h13H,5-9H2,1-4H3/t13-/m1/s1
InChIKeyYJLGSXMUJVKXEO-CYBMUJFWSA-N
MW361.40 g/mol
LogP-0.79
Rot. Bonds3

About (9aR)-2-[2-(4-acetyl-3,5-dimethylpyrazol-1-yl)acetyl]-8-methyl-3,4,7,9a-tetrahydro-1H-pyrazino[1,2-a]pyrazine-6,9-dione

(9aR)-2-[2-(4-acetyl-3,5-dimethylpyrazol-1-yl)acetyl]-8-methyl-3,4,7,9a-tetrahydro-1H-pyrazino[1,2-a]pyrazine-6,9-dione (PubChem CID 95125336) has the molecular formula C17H23N5O4 and a molecular weight of 361.40 g/mol. Its IUPAC name is (9aR)-2-[2-(4-acetyl-3,5-dimethylpyrazol-1-yl)acetyl]-8-methyl-3,4,7,9a-tetrahydro-1H-pyrazino[1,2-a]pyrazine-6,9-dione.

Molecular Properties

Compound Name(9aR)-2-[2-(4-acetyl-3,5-dimethylpyrazol-1-yl)acetyl]-8-methyl-3,4,7,9a-tetrahydro-1H-pyrazino[1,2-a]pyrazine-6,9-dione
PubChem CID95125336
Molecular FormulaC17H23N5O4
Molecular Weight361.40 g/mol
Exact Mass361.18
IUPAC Name(9aR)-2-[2-(4-acetyl-3,5-dimethylpyrazol-1-yl)acetyl]-8-methyl-3,4,7,9a-tetrahydro-1H-pyrazino[1,2-a]pyrazine-6,9-dione
SMILESCC(=O)c1c(C)nn(CC(=O)N2CCN3C(=O)CN(C)C(=O)[C@H]3C2)c1C
InChIInChI=1S/C17H23N5O4/c1-10-16(12(3)23)11(2)22(18-10)9-14(24)20-5-6-21-13(7-20)17(26)19(4)8-15(21)25/h13H,5-9H2,1-4H3/t13-/m1/s1
InChIKeyYJLGSXMUJVKXEO-CYBMUJFWSA-N
XLogP-0.79
TPSA95.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.40
LogP ≤ 5-0.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (9aR)-2-[2-(4-acetyl-3,5-dimethylpyrazol-1-yl)acetyl]-8-methyl-3,4,7,9a-tetrahydro-1H-pyrazino[1,2-a]pyrazine-6,9-dione with MolForge

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Related Compounds

2-(4-acetyl-3,5-dimethylpyrazol-1-yl)-1-[(2R,6S)-4-azatricyclo[5.2.2.02,6]undecan-4-yl]ethanone
CID 56878495
2-(4-acetyl-3,5-dimethylpyrazol-1-yl)-1-(4-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 70712879
(9aS)-2-[2-(1-adamantyl)acetyl]-8-methyl-3,4,7,9a-tetrahydro-1H-pyrazino[1,2-a]pyrazine-6,9-dione
CID 95121440
(9aS)-2-[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]-8-methyl-3,4,7,9a-tetrahydro-1H-pyrazino[1,2-a]pyrazine-6,9-dione
CID 95120098
2-(4-acetyl-3,5-dimethylpyrazol-1-yl)-1-[(3R)-3-hydroxy-3,4,4-trimethylpyrrolidin-1-yl]ethanone
CID 97120098
8-methyl-2-[2-(4-methylpyrimidin-2-yl)sulfanylacetyl]-3,4,7,9a-tetrahydro-1H-pyrazino[1,2-a]pyrazine-6,9-dione
CID 118773848
2-(cyclohexanecarbonyl)-8-methyl-3,4,7,9a-tetrahydro-1H-pyrazino[1,2-a]pyrazine-6,9-dione
CID 73134658
(9aS)-2-[2-(4-fluorophenoxy)acetyl]-8-methyl-3,4,7,9a-tetrahydro-1H-pyrazino[1,2-a]pyrazine-6,9-dione
CID 125166210
(9aS)-2-[3-(3-chloro-1,2-oxazol-5-yl)propanoyl]-8-methyl-3,4,7,9a-tetrahydro-1H-pyrazino[1,2-a]pyrazine-6,9-dione
CID 95144493
(9aR)-N-[2-(4,6-dimethylpyrimidin-2-yl)ethyl]-8-methyl-6,9-dioxo-3,4,7,9a-tetrahydro-1H-pyrazino[1,2-a]pyrazine-2-carboxamide
CID 126442437
(9aR)-8-methyl-2-[2-(2-methyl-1H-indol-3-yl)acetyl]-3,4,7,9a-tetrahydro-1H-pyrazino[1,2-a]pyrazine-6,9-dione
CID 95207457
(9aR)-2-(4-chlorobenzoyl)-8-methyl-3,4,7,9a-tetrahydro-1H-pyrazino[1,2-a]pyrazine-6,9-dione
CID 56854909

Frequently Asked Questions

What is the IUPAC name of (9aR)-2-[2-(4-acetyl-3,5-dimethylpyrazol-1-yl)acetyl]-8-methyl-3,4,7,9a-tetrahydro-1H-pyrazino[1,2-a]pyrazine-6,9-dione?
The IUPAC name of (9aR)-2-[2-(4-acetyl-3,5-dimethylpyrazol-1-yl)acetyl]-8-methyl-3,4,7,9a-tetrahydro-1H-pyrazino[1,2-a]pyrazine-6,9-dione (CID 95125336) is (9aR)-2-[2-(4-acetyl-3,5-dimethylpyrazol-1-yl)acetyl]-8-methyl-3,4,7,9a-tetrahydro-1H-pyrazino[1,2-a]pyrazine-6,9-dione.
What is the SMILES notation for (9aR)-2-[2-(4-acetyl-3,5-dimethylpyrazol-1-yl)acetyl]-8-methyl-3,4,7,9a-tetrahydro-1H-pyrazino[1,2-a]pyrazine-6,9-dione?
The canonical SMILES for (9aR)-2-[2-(4-acetyl-3,5-dimethylpyrazol-1-yl)acetyl]-8-methyl-3,4,7,9a-tetrahydro-1H-pyrazino[1,2-a]pyrazine-6,9-dione is CC(=O)c1c(C)nn(CC(=O)N2CCN3C(=O)CN(C)C(=O)[C@H]3C2)c1C.
What is the InChIKey of (9aR)-2-[2-(4-acetyl-3,5-dimethylpyrazol-1-yl)acetyl]-8-methyl-3,4,7,9a-tetrahydro-1H-pyrazino[1,2-a]pyrazine-6,9-dione?
The InChIKey is YJLGSXMUJVKXEO-CYBMUJFWSA-N. The full InChI is InChI=1S/C17H23N5O4/c1-10-16(12(3)23)11(2)22(18-10)9-14(24)20-5-6-21-13(7-20)17(26)19(4)8-15(21)25/h13H,5-9H2,1-4H3/t13-/m1/s1.
What are the key properties of (9aR)-2-[2-(4-acetyl-3,5-dimethylpyrazol-1-yl)acetyl]-8-methyl-3,4,7,9a-tetrahydro-1H-pyrazino[1,2-a]pyrazine-6,9-dione?
(9aR)-2-[2-(4-acetyl-3,5-dimethylpyrazol-1-yl)acetyl]-8-methyl-3,4,7,9a-tetrahydro-1H-pyrazino[1,2-a]pyrazine-6,9-dione has a molecular weight of 361.40 g/mol, XLogP of -0.79, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (9aR)-2-[2-(4-acetyl-3,5-dimethylpyrazol-1-yl)acetyl]-8-methyl-3,4,7,9a-tetrahydro-1H-pyrazino[1,2-a]pyrazine-6,9-dione is sourced from PubChem (CID 95125336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).