(3S)-1-(2-methoxyethyl)-3-methyl-4-[(1-methylpyrazol-4-yl)methyl]piperazine-2,5-dione

C13H20N4O3 — CID 165421547

IUPAC(3S)-1-(2-methoxyethyl)-3-methyl-4-[(1-methylpyrazol-4-yl)methyl]piperazine-2,5-dione
SMILESCOCCN1CC(=O)N(Cc2cnn(C)c2)[C@@H](C)C1=O
InChIInChI=1S/C13H20N4O3/c1-10-13(19)16(4-5-20-3)9-12(18)17(10)8-11-6-14-15(2)7-11/h6-7,10H,4-5,8-9H2,1-3H3/t10-/m0/s1
InChIKeyKIPBVYDREBAAIE-JTQLQIEISA-N
MW280.33 g/mol
LogP-0.37
Rot. Bonds5

About (3S)-1-(2-methoxyethyl)-3-methyl-4-[(1-methylpyrazol-4-yl)methyl]piperazine-2,5-dione

(3S)-1-(2-methoxyethyl)-3-methyl-4-[(1-methylpyrazol-4-yl)methyl]piperazine-2,5-dione (PubChem CID 165421547) has the molecular formula C13H20N4O3 and a molecular weight of 280.33 g/mol. Its IUPAC name is (3S)-1-(2-methoxyethyl)-3-methyl-4-[(1-methylpyrazol-4-yl)methyl]piperazine-2,5-dione.

Molecular Properties

Compound Name(3S)-1-(2-methoxyethyl)-3-methyl-4-[(1-methylpyrazol-4-yl)methyl]piperazine-2,5-dione
PubChem CID165421547
Molecular FormulaC13H20N4O3
Molecular Weight280.33 g/mol
Exact Mass280.15
IUPAC Name(3S)-1-(2-methoxyethyl)-3-methyl-4-[(1-methylpyrazol-4-yl)methyl]piperazine-2,5-dione
SMILESCOCCN1CC(=O)N(Cc2cnn(C)c2)[C@@H](C)C1=O
InChIInChI=1S/C13H20N4O3/c1-10-13(19)16(4-5-20-3)9-12(18)17(10)8-11-6-14-15(2)7-11/h6-7,10H,4-5,8-9H2,1-3H3/t10-/m0/s1
InChIKeyKIPBVYDREBAAIE-JTQLQIEISA-N
XLogP-0.37
TPSA67.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.33
LogP ≤ 5-0.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (3S)-1-(2-methoxyethyl)-3-methyl-4-[(1-methylpyrazol-4-yl)methyl]piperazine-2,5-dione with MolForge

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Related Compounds

(3R)-1-benzyl-3-methyl-4-[(1-methylpyrazol-4-yl)methyl]piperazine-2,5-dione
CID 165421787
(3S)-4-[(3-ethylimidazol-4-yl)methyl]-1-(2-methoxyethyl)-3-methylpiperazine-2,5-dione
CID 165424013
(3S)-1-(2-methoxyethyl)-3-methyl-4-[(2-methyl-3-pyridinyl)methyl]piperazine-2,5-dione
CID 165425744
(3S)-4-[(1-cyclopropylimidazol-2-yl)methyl]-1-(2-methoxyethyl)-3-methylpiperazine-2,5-dione
CID 165418877
(3S)-1-(2-methoxyethyl)-3-methyl-4-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]piperazine-2,5-dione
CID 165420687
(3aR,6aS)-5-(2-methoxyethyl)-2-[(1-methylpyrazol-4-yl)methyl]-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;2,2,2-trifluoroacetic acid
CID 155854157
(3S)-1-benzyl-4-[2-(2-methoxyethoxy)ethyl]-3-methylpiperazine-2,5-dione
CID 165418850
(3R)-3-benzyl-4-ethyl-1-(2-methoxyethyl)piperazine-2,5-dione
CID 164699341
1-(2-methoxyethyl)-2-methyl-4-[(1-methylpyrazol-4-yl)methyl]piperazine
CID 71932947
3-methyl-1-[(1-methylpyrazol-4-yl)methyl]-1,4-diazepane-2,5-dione
CID 64884532
(3R)-3-benzyl-1-(2-methoxyethyl)-4-[(3-methylphenyl)methyl]piperazine-2,5-dione
CID 164693913
6-cyclopropyl-3-methyl-1-[(1-methylpyrazol-4-yl)methyl]piperazine-2,5-dione
CID 64875272

Frequently Asked Questions

What is the IUPAC name of (3S)-1-(2-methoxyethyl)-3-methyl-4-[(1-methylpyrazol-4-yl)methyl]piperazine-2,5-dione?
The IUPAC name of (3S)-1-(2-methoxyethyl)-3-methyl-4-[(1-methylpyrazol-4-yl)methyl]piperazine-2,5-dione (CID 165421547) is (3S)-1-(2-methoxyethyl)-3-methyl-4-[(1-methylpyrazol-4-yl)methyl]piperazine-2,5-dione.
What is the SMILES notation for (3S)-1-(2-methoxyethyl)-3-methyl-4-[(1-methylpyrazol-4-yl)methyl]piperazine-2,5-dione?
The canonical SMILES for (3S)-1-(2-methoxyethyl)-3-methyl-4-[(1-methylpyrazol-4-yl)methyl]piperazine-2,5-dione is COCCN1CC(=O)N(Cc2cnn(C)c2)[C@@H](C)C1=O.
What is the InChIKey of (3S)-1-(2-methoxyethyl)-3-methyl-4-[(1-methylpyrazol-4-yl)methyl]piperazine-2,5-dione?
The InChIKey is KIPBVYDREBAAIE-JTQLQIEISA-N. The full InChI is InChI=1S/C13H20N4O3/c1-10-13(19)16(4-5-20-3)9-12(18)17(10)8-11-6-14-15(2)7-11/h6-7,10H,4-5,8-9H2,1-3H3/t10-/m0/s1.
What are the key properties of (3S)-1-(2-methoxyethyl)-3-methyl-4-[(1-methylpyrazol-4-yl)methyl]piperazine-2,5-dione?
(3S)-1-(2-methoxyethyl)-3-methyl-4-[(1-methylpyrazol-4-yl)methyl]piperazine-2,5-dione has a molecular weight of 280.33 g/mol, XLogP of -0.37, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(2-methoxyethyl)-3-methyl-4-[(1-methylpyrazol-4-yl)methyl]piperazine-2,5-dione is sourced from PubChem (CID 165421547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).