(E)-1-[2-(7-acetyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)pyrrolidin-1-yl]-4-(dimethylamino)but-2-en-1-one

C17H26N6O2 — CID 175655514

IUPAC(E)-1-[2-(7-acetyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)pyrrolidin-1-yl]-4-(dimethylamino)but-2-en-1-one
SMILESCC(=O)N1CCn2c(nnc2C2CCCN2C(=O)/C=C/CN(C)C)C1
InChIInChI=1S/C17H26N6O2/c1-13(24)21-10-11-23-15(12-21)18-19-17(23)14-6-4-9-22(14)16(25)7-5-8-20(2)3/h5,7,14H,4,6,8-12H2,1-3H3/b7-5+
InChIKeyAULAJYGISKWKQQ-FNORWQNLSA-N
MW346.44 g/mol
LogP0.42
Rot. Bonds4

About (E)-1-[2-(7-acetyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)pyrrolidin-1-yl]-4-(dimethylamino)but-2-en-1-one

(E)-1-[2-(7-acetyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)pyrrolidin-1-yl]-4-(dimethylamino)but-2-en-1-one (PubChem CID 175655514) has the molecular formula C17H26N6O2 and a molecular weight of 346.44 g/mol. Its IUPAC name is (E)-1-[2-(7-acetyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)pyrrolidin-1-yl]-4-(dimethylamino)but-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[2-(7-acetyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)pyrrolidin-1-yl]-4-(dimethylamino)but-2-en-1-one
PubChem CID175655514
Molecular FormulaC17H26N6O2
Molecular Weight346.44 g/mol
Exact Mass346.21
IUPAC Name(E)-1-[2-(7-acetyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)pyrrolidin-1-yl]-4-(dimethylamino)but-2-en-1-one
SMILESCC(=O)N1CCn2c(nnc2C2CCCN2C(=O)/C=C/CN(C)C)C1
InChIInChI=1S/C17H26N6O2/c1-13(24)21-10-11-23-15(12-21)18-19-17(23)14-6-4-9-22(14)16(25)7-5-8-20(2)3/h5,7,14H,4,6,8-12H2,1-3H3/b7-5+
InChIKeyAULAJYGISKWKQQ-FNORWQNLSA-N
XLogP0.42
TPSA74.57 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.44
LogP ≤ 50.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-1-[2-(7-acetyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)pyrrolidin-1-yl]-4-(dimethylamino)but-2-en-1-one with MolForge

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Related Compounds

1-[3-(1-acetylpyrrolidin-2-yl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]ethanone
CID 110262958
1-[3-[(2S)-1-(2-methyl-4,5,6,7-tetrahydro-1-benzofuran-3-carbonyl)pyrrolidin-2-yl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]ethanone
CID 95833815
1-[(5aR,9aR)-7-acetyl-3,4,5,5a,6,8,9,9a-octahydro-2H-pyrido[4,3-b]azepin-1-yl]-4-(dimethylamino)but-2-en-1-one
CID 171147165
1-[3-(1-acetylpyrrolidin-2-yl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-2-(4-fluorophenoxy)ethanone
CID 110263619
1-[3-[(2S)-1-(4-methyl-1H-indole-2-carbonyl)pyrrolidin-2-yl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]ethanone
CID 95833825
(E)-4-(dimethylamino)-1-[2-(4-methoxyphenyl)pyrrolidin-1-yl]but-2-en-1-one
CID 166416164
1-[2-[7-(2-methoxy-3-methylbenzoyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]pyrrolidin-1-yl]ethanone
CID 110263593
(Z)-3-cyclopropyl-1-[(2R)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]but-2-en-1-one
CID 94650590
1-[(2R)-2-[7-[(4-chlorophenyl)methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]pyrrolidin-1-yl]ethanone
CID 92622788
cyclopentyl-[3-[(2R)-1-methylpyrrolidin-2-yl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone
CID 95833920
N-methyl-N-[2-oxo-2-[(2S)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]ethyl]acetamide
CID 94098662
1-[3-(1-acetylpiperidin-4-yl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-3-cyclopentylpropan-1-one
CID 92625406

Frequently Asked Questions

What is the IUPAC name of (E)-1-[2-(7-acetyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)pyrrolidin-1-yl]-4-(dimethylamino)but-2-en-1-one?
The IUPAC name of (E)-1-[2-(7-acetyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)pyrrolidin-1-yl]-4-(dimethylamino)but-2-en-1-one (CID 175655514) is (E)-1-[2-(7-acetyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)pyrrolidin-1-yl]-4-(dimethylamino)but-2-en-1-one.
What is the SMILES notation for (E)-1-[2-(7-acetyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)pyrrolidin-1-yl]-4-(dimethylamino)but-2-en-1-one?
The canonical SMILES for (E)-1-[2-(7-acetyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)pyrrolidin-1-yl]-4-(dimethylamino)but-2-en-1-one is CC(=O)N1CCn2c(nnc2C2CCCN2C(=O)/C=C/CN(C)C)C1.
What is the InChIKey of (E)-1-[2-(7-acetyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)pyrrolidin-1-yl]-4-(dimethylamino)but-2-en-1-one?
The InChIKey is AULAJYGISKWKQQ-FNORWQNLSA-N. The full InChI is InChI=1S/C17H26N6O2/c1-13(24)21-10-11-23-15(12-21)18-19-17(23)14-6-4-9-22(14)16(25)7-5-8-20(2)3/h5,7,14H,4,6,8-12H2,1-3H3/b7-5+.
What are the key properties of (E)-1-[2-(7-acetyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)pyrrolidin-1-yl]-4-(dimethylamino)but-2-en-1-one?
(E)-1-[2-(7-acetyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)pyrrolidin-1-yl]-4-(dimethylamino)but-2-en-1-one has a molecular weight of 346.44 g/mol, XLogP of 0.42, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[2-(7-acetyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)pyrrolidin-1-yl]-4-(dimethylamino)but-2-en-1-one is sourced from PubChem (CID 175655514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).