(E)-3-phenyl-1-[(2R)-2-pyrazin-2-ylpyrrolidin-1-yl]prop-2-en-1-one

C17H17N3O — CID 125005357

IUPAC(E)-3-phenyl-1-[(2R)-2-pyrazin-2-ylpyrrolidin-1-yl]prop-2-en-1-one
SMILESO=C(/C=C/c1ccccc1)N1CCC[C@@H]1c1cnccn1
InChIInChI=1S/C17H17N3O/c21-17(9-8-14-5-2-1-3-6-14)20-12-4-7-16(20)15-13-18-10-11-19-15/h1-3,5-6,8-11,13,16H,4,7,12H2/b9-8+/t16-/m1/s1
InChIKeyTYQNKDIBWXBDCY-ROJDOSBLSA-N
MW279.34 g/mol
LogP2.85
Rot. Bonds3

About (E)-3-phenyl-1-[(2R)-2-pyrazin-2-ylpyrrolidin-1-yl]prop-2-en-1-one

(E)-3-phenyl-1-[(2R)-2-pyrazin-2-ylpyrrolidin-1-yl]prop-2-en-1-one (PubChem CID 125005357) has the molecular formula C17H17N3O and a molecular weight of 279.34 g/mol. Its IUPAC name is (E)-3-phenyl-1-[(2R)-2-pyrazin-2-ylpyrrolidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-phenyl-1-[(2R)-2-pyrazin-2-ylpyrrolidin-1-yl]prop-2-en-1-one
PubChem CID125005357
Molecular FormulaC17H17N3O
Molecular Weight279.34 g/mol
Exact Mass279.14
IUPAC Name(E)-3-phenyl-1-[(2R)-2-pyrazin-2-ylpyrrolidin-1-yl]prop-2-en-1-one
SMILESO=C(/C=C/c1ccccc1)N1CCC[C@@H]1c1cnccn1
InChIInChI=1S/C17H17N3O/c21-17(9-8-14-5-2-1-3-6-14)20-12-4-7-16(20)15-13-18-10-11-19-15/h1-3,5-6,8-11,13,16H,4,7,12H2/b9-8+/t16-/m1/s1
InChIKeyTYQNKDIBWXBDCY-ROJDOSBLSA-N
XLogP2.85
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-phenyl-1-(3-pyrazin-2-ylpiperidin-1-yl)prop-2-en-1-one
CID 110102492
(E)-1-[2-[6-(methylamino)pyrazin-2-yl]pyrrolidin-1-yl]-3-phenylprop-2-en-1-one
CID 175652538
(E)-1-[2-[6-[(dimethylamino)methyl]-2-pyridinyl]pyrrolidin-1-yl]-3-phenylprop-2-en-1-one
CID 110107615
1-(2-pyrazin-2-ylpyrrolidin-1-yl)propan-1-one
CID 73439555
pyrazin-2-yl-[(2S)-2-pyrazin-2-ylpyrrolidin-1-yl]methanone
CID 124992078
(E)-1-[(2S)-2-[2-(3,5-dimethyl-1,2-oxazol-4-yl)pyrimidin-4-yl]pyrrolidin-1-yl]-3-phenylprop-2-en-1-one
CID 125007040
(E)-3-(4-fluorophenyl)-1-(2-pyridin-3-ylpyrrolidin-1-yl)prop-2-en-1-one
CID 42923748
(E)-1-[2-[2-methyl-6-(methylamino)pyrimidin-4-yl]pyrrolidin-1-yl]-3-phenylprop-2-en-1-one
CID 110091124
(E)-1-[2-(1,4-dimethylimidazol-2-yl)pyrrolidin-1-yl]-3-phenylprop-2-en-1-one
CID 110104334
1-[2-(2-methylpyrazol-3-yl)piperidin-1-yl]-3-phenylprop-2-en-1-one
CID 171140260
1-(2-pyrazin-2-ylpiperidin-1-yl)ethanone
CID 73438981
[(2S)-2-pyrazin-2-ylpyrrolidin-1-yl]-(1H-pyrazol-5-yl)methanone
CID 95841727

Frequently Asked Questions

What is the IUPAC name of (E)-3-phenyl-1-[(2R)-2-pyrazin-2-ylpyrrolidin-1-yl]prop-2-en-1-one?
The IUPAC name of (E)-3-phenyl-1-[(2R)-2-pyrazin-2-ylpyrrolidin-1-yl]prop-2-en-1-one (CID 125005357) is (E)-3-phenyl-1-[(2R)-2-pyrazin-2-ylpyrrolidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for (E)-3-phenyl-1-[(2R)-2-pyrazin-2-ylpyrrolidin-1-yl]prop-2-en-1-one?
The canonical SMILES for (E)-3-phenyl-1-[(2R)-2-pyrazin-2-ylpyrrolidin-1-yl]prop-2-en-1-one is O=C(/C=C/c1ccccc1)N1CCC[C@@H]1c1cnccn1.
What is the InChIKey of (E)-3-phenyl-1-[(2R)-2-pyrazin-2-ylpyrrolidin-1-yl]prop-2-en-1-one?
The InChIKey is TYQNKDIBWXBDCY-ROJDOSBLSA-N. The full InChI is InChI=1S/C17H17N3O/c21-17(9-8-14-5-2-1-3-6-14)20-12-4-7-16(20)15-13-18-10-11-19-15/h1-3,5-6,8-11,13,16H,4,7,12H2/b9-8+/t16-/m1/s1.
What are the key properties of (E)-3-phenyl-1-[(2R)-2-pyrazin-2-ylpyrrolidin-1-yl]prop-2-en-1-one?
(E)-3-phenyl-1-[(2R)-2-pyrazin-2-ylpyrrolidin-1-yl]prop-2-en-1-one has a molecular weight of 279.34 g/mol, XLogP of 2.85, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-phenyl-1-[(2R)-2-pyrazin-2-ylpyrrolidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 125005357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).