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

C21H17BrN2O — CID 155755551

IUPAC(4-bromophenyl)-[(3R,4S)-3-(4-methylphenyl)-3,4-dihydropyrrolo[1,2-a]pyrazin-4-yl]methanone
SMILESCc1ccc([C@H]2N=Cc3cccn3[C@@H]2C(=O)c2ccc(Br)cc2)cc1
InChIInChI=1S/C21H17BrN2O/c1-14-4-6-15(7-5-14)19-20(24-12-2-3-18(24)13-23-19)21(25)16-8-10-17(22)11-9-16/h2-13,19-20H,1H3/t19-,20+/m1/s1
InChIKeyXGIZAOMUQSNODM-UXHICEINSA-N
MW393.28 g/mol
LogP5.16
Rot. Bonds3

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

(4-bromophenyl)-[(3R,4S)-3-(4-methylphenyl)-3,4-dihydropyrrolo[1,2-a]pyrazin-4-yl]methanone (PubChem CID 155755551) has the molecular formula C21H17BrN2O and a molecular weight of 393.28 g/mol. Its IUPAC name is (4-bromophenyl)-[(3R,4S)-3-(4-methylphenyl)-3,4-dihydropyrrolo[1,2-a]pyrazin-4-yl]methanone.

Molecular Properties

Compound Name(4-bromophenyl)-[(3R,4S)-3-(4-methylphenyl)-3,4-dihydropyrrolo[1,2-a]pyrazin-4-yl]methanone
PubChem CID155755551
Molecular FormulaC21H17BrN2O
Molecular Weight393.28 g/mol
Exact Mass392.05
IUPAC Name(4-bromophenyl)-[(3R,4S)-3-(4-methylphenyl)-3,4-dihydropyrrolo[1,2-a]pyrazin-4-yl]methanone
SMILESCc1ccc([C@H]2N=Cc3cccn3[C@@H]2C(=O)c2ccc(Br)cc2)cc1
InChIInChI=1S/C21H17BrN2O/c1-14-4-6-15(7-5-14)19-20(24-12-2-3-18(24)13-23-19)21(25)16-8-10-17(22)11-9-16/h2-13,19-20H,1H3/t19-,20+/m1/s1
InChIKeyXGIZAOMUQSNODM-UXHICEINSA-N
XLogP5.16
TPSA34.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.28
LogP ≤ 55.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4-bromophenyl)-[(3R,4S)-3-(4-methylphenyl)-3,4-dihydropyrrolo[1,2-a]pyrazin-4-yl]methanone?
The IUPAC name of (4-bromophenyl)-[(3R,4S)-3-(4-methylphenyl)-3,4-dihydropyrrolo[1,2-a]pyrazin-4-yl]methanone (CID 155755551) is (4-bromophenyl)-[(3R,4S)-3-(4-methylphenyl)-3,4-dihydropyrrolo[1,2-a]pyrazin-4-yl]methanone.
What is the SMILES notation for (4-bromophenyl)-[(3R,4S)-3-(4-methylphenyl)-3,4-dihydropyrrolo[1,2-a]pyrazin-4-yl]methanone?
The canonical SMILES for (4-bromophenyl)-[(3R,4S)-3-(4-methylphenyl)-3,4-dihydropyrrolo[1,2-a]pyrazin-4-yl]methanone is Cc1ccc([C@H]2N=Cc3cccn3[C@@H]2C(=O)c2ccc(Br)cc2)cc1.
What is the InChIKey of (4-bromophenyl)-[(3R,4S)-3-(4-methylphenyl)-3,4-dihydropyrrolo[1,2-a]pyrazin-4-yl]methanone?
The InChIKey is XGIZAOMUQSNODM-UXHICEINSA-N. The full InChI is InChI=1S/C21H17BrN2O/c1-14-4-6-15(7-5-14)19-20(24-12-2-3-18(24)13-23-19)21(25)16-8-10-17(22)11-9-16/h2-13,19-20H,1H3/t19-,20+/m1/s1.
What are the key properties of (4-bromophenyl)-[(3R,4S)-3-(4-methylphenyl)-3,4-dihydropyrrolo[1,2-a]pyrazin-4-yl]methanone?
(4-bromophenyl)-[(3R,4S)-3-(4-methylphenyl)-3,4-dihydropyrrolo[1,2-a]pyrazin-4-yl]methanone has a molecular weight of 393.28 g/mol, XLogP of 5.16, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromophenyl)-[(3R,4S)-3-(4-methylphenyl)-3,4-dihydropyrrolo[1,2-a]pyrazin-4-yl]methanone is sourced from PubChem (CID 155755551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).