[(3R,4S)-3-(4-bromophenyl)-3,4-dihydropyrrolo[1,2-a]pyrazin-4-yl]-phenylmethanone

C20H15BrN2O — CID 155755555

IUPAC[(3R,4S)-3-(4-bromophenyl)-3,4-dihydropyrrolo[1,2-a]pyrazin-4-yl]-phenylmethanone
SMILESO=C(c1ccccc1)[C@@H]1[C@@H](c2ccc(Br)cc2)N=Cc2cccn21
InChIInChI=1S/C20H15BrN2O/c21-16-10-8-14(9-11-16)18-19(20(24)15-5-2-1-3-6-15)23-12-4-7-17(23)13-22-18/h1-13,18-19H/t18-,19+/m1/s1
InChIKeyHDTWCKFDOMBEGM-MOPGFXCFSA-N
MW379.26 g/mol
LogP4.85
Rot. Bonds3

About [(3R,4S)-3-(4-bromophenyl)-3,4-dihydropyrrolo[1,2-a]pyrazin-4-yl]-phenylmethanone

[(3R,4S)-3-(4-bromophenyl)-3,4-dihydropyrrolo[1,2-a]pyrazin-4-yl]-phenylmethanone (PubChem CID 155755555) has the molecular formula C20H15BrN2O and a molecular weight of 379.26 g/mol. Its IUPAC name is [(3R,4S)-3-(4-bromophenyl)-3,4-dihydropyrrolo[1,2-a]pyrazin-4-yl]-phenylmethanone.

Molecular Properties

Compound Name[(3R,4S)-3-(4-bromophenyl)-3,4-dihydropyrrolo[1,2-a]pyrazin-4-yl]-phenylmethanone
PubChem CID155755555
Molecular FormulaC20H15BrN2O
Molecular Weight379.26 g/mol
Exact Mass378.04
IUPAC Name[(3R,4S)-3-(4-bromophenyl)-3,4-dihydropyrrolo[1,2-a]pyrazin-4-yl]-phenylmethanone
SMILESO=C(c1ccccc1)[C@@H]1[C@@H](c2ccc(Br)cc2)N=Cc2cccn21
InChIInChI=1S/C20H15BrN2O/c21-16-10-8-14(9-11-16)18-19(20(24)15-5-2-1-3-6-15)23-12-4-7-17(23)13-22-18/h1-13,18-19H/t18-,19+/m1/s1
InChIKeyHDTWCKFDOMBEGM-MOPGFXCFSA-N
XLogP4.85
TPSA34.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.26
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [(3R,4S)-3-(4-bromophenyl)-3,4-dihydropyrrolo[1,2-a]pyrazin-4-yl]-phenylmethanone?
The IUPAC name of [(3R,4S)-3-(4-bromophenyl)-3,4-dihydropyrrolo[1,2-a]pyrazin-4-yl]-phenylmethanone (CID 155755555) is [(3R,4S)-3-(4-bromophenyl)-3,4-dihydropyrrolo[1,2-a]pyrazin-4-yl]-phenylmethanone.
What is the SMILES notation for [(3R,4S)-3-(4-bromophenyl)-3,4-dihydropyrrolo[1,2-a]pyrazin-4-yl]-phenylmethanone?
The canonical SMILES for [(3R,4S)-3-(4-bromophenyl)-3,4-dihydropyrrolo[1,2-a]pyrazin-4-yl]-phenylmethanone is O=C(c1ccccc1)[C@@H]1[C@@H](c2ccc(Br)cc2)N=Cc2cccn21.
What is the InChIKey of [(3R,4S)-3-(4-bromophenyl)-3,4-dihydropyrrolo[1,2-a]pyrazin-4-yl]-phenylmethanone?
The InChIKey is HDTWCKFDOMBEGM-MOPGFXCFSA-N. The full InChI is InChI=1S/C20H15BrN2O/c21-16-10-8-14(9-11-16)18-19(20(24)15-5-2-1-3-6-15)23-12-4-7-17(23)13-22-18/h1-13,18-19H/t18-,19+/m1/s1.
What are the key properties of [(3R,4S)-3-(4-bromophenyl)-3,4-dihydropyrrolo[1,2-a]pyrazin-4-yl]-phenylmethanone?
[(3R,4S)-3-(4-bromophenyl)-3,4-dihydropyrrolo[1,2-a]pyrazin-4-yl]-phenylmethanone has a molecular weight of 379.26 g/mol, XLogP of 4.85, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4S)-3-(4-bromophenyl)-3,4-dihydropyrrolo[1,2-a]pyrazin-4-yl]-phenylmethanone is sourced from PubChem (CID 155755555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).