(E)-3-(4-fluorophenyl)-1-[(1S)-1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]prop-2-en-1-one

C17H17FN2O — CID 37451889

IUPAC(E)-3-(4-fluorophenyl)-1-[(1S)-1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]prop-2-en-1-one
SMILESC[C@H]1c2cccn2CCN1C(=O)/C=C/c1ccc(F)cc1
InChIInChI=1S/C17H17FN2O/c1-13-16-3-2-10-19(16)11-12-20(13)17(21)9-6-14-4-7-15(18)8-5-14/h2-10,13H,11-12H2,1H3/b9-6+/t13-/m0/s1
InChIKeyGUSPBZVEDMWWFR-PPGNKHEKSA-N
MW284.33 g/mol
LogP3.24
Rot. Bonds2

About (E)-3-(4-fluorophenyl)-1-[(1S)-1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]prop-2-en-1-one

(E)-3-(4-fluorophenyl)-1-[(1S)-1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]prop-2-en-1-one (PubChem CID 37451889) has the molecular formula C17H17FN2O and a molecular weight of 284.33 g/mol. Its IUPAC name is (E)-3-(4-fluorophenyl)-1-[(1S)-1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(4-fluorophenyl)-1-[(1S)-1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]prop-2-en-1-one
PubChem CID37451889
Molecular FormulaC17H17FN2O
Molecular Weight284.33 g/mol
Exact Mass284.13
IUPAC Name(E)-3-(4-fluorophenyl)-1-[(1S)-1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]prop-2-en-1-one
SMILESC[C@H]1c2cccn2CCN1C(=O)/C=C/c1ccc(F)cc1
InChIInChI=1S/C17H17FN2O/c1-13-16-3-2-10-19(16)11-12-20(13)17(21)9-6-14-4-7-15(18)8-5-14/h2-10,13H,11-12H2,1H3/b9-6+/t13-/m0/s1
InChIKeyGUSPBZVEDMWWFR-PPGNKHEKSA-N
XLogP3.24
TPSA25.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.33
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-fluorophenyl)-1-[(1S)-1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]prop-2-en-1-one?
The IUPAC name of (E)-3-(4-fluorophenyl)-1-[(1S)-1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]prop-2-en-1-one (CID 37451889) is (E)-3-(4-fluorophenyl)-1-[(1S)-1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]prop-2-en-1-one.
What is the SMILES notation for (E)-3-(4-fluorophenyl)-1-[(1S)-1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]prop-2-en-1-one?
The canonical SMILES for (E)-3-(4-fluorophenyl)-1-[(1S)-1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]prop-2-en-1-one is C[C@H]1c2cccn2CCN1C(=O)/C=C/c1ccc(F)cc1.
What is the InChIKey of (E)-3-(4-fluorophenyl)-1-[(1S)-1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]prop-2-en-1-one?
The InChIKey is GUSPBZVEDMWWFR-PPGNKHEKSA-N. The full InChI is InChI=1S/C17H17FN2O/c1-13-16-3-2-10-19(16)11-12-20(13)17(21)9-6-14-4-7-15(18)8-5-14/h2-10,13H,11-12H2,1H3/b9-6+/t13-/m0/s1.
What are the key properties of (E)-3-(4-fluorophenyl)-1-[(1S)-1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]prop-2-en-1-one?
(E)-3-(4-fluorophenyl)-1-[(1S)-1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]prop-2-en-1-one has a molecular weight of 284.33 g/mol, XLogP of 3.24, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-fluorophenyl)-1-[(1S)-1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]prop-2-en-1-one is sourced from PubChem (CID 37451889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).