(1S)-2-[2-(4-nitrophenyl)ethyl]-1-phenyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine

C21H21N3O2 — CID 52680632

IUPAC(1S)-2-[2-(4-nitrophenyl)ethyl]-1-phenyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine
SMILESO=[N+]([O-])c1ccc(CCN2CCn3cccc3[C@@H]2c2ccccc2)cc1
InChIInChI=1S/C21H21N3O2/c25-24(26)19-10-8-17(9-11-19)12-14-23-16-15-22-13-4-7-20(22)21(23)18-5-2-1-3-6-18/h1-11,13,21H,12,14-16H2/t21-/m0/s1
InChIKeyCUIWBHOQXDZJJM-NRFANRHFSA-N
MW347.42 g/mol
LogP4.04
Rot. Bonds5

About (1S)-2-[2-(4-nitrophenyl)ethyl]-1-phenyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine

(1S)-2-[2-(4-nitrophenyl)ethyl]-1-phenyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine (PubChem CID 52680632) has the molecular formula C21H21N3O2 and a molecular weight of 347.42 g/mol. Its IUPAC name is (1S)-2-[2-(4-nitrophenyl)ethyl]-1-phenyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine.

Molecular Properties

Compound Name(1S)-2-[2-(4-nitrophenyl)ethyl]-1-phenyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine
PubChem CID52680632
Molecular FormulaC21H21N3O2
Molecular Weight347.42 g/mol
Exact Mass347.16
IUPAC Name(1S)-2-[2-(4-nitrophenyl)ethyl]-1-phenyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine
SMILESO=[N+]([O-])c1ccc(CCN2CCn3cccc3[C@@H]2c2ccccc2)cc1
InChIInChI=1S/C21H21N3O2/c25-24(26)19-10-8-17(9-11-19)12-14-23-16-15-22-13-4-7-20(22)21(23)18-5-2-1-3-6-18/h1-11,13,21H,12,14-16H2/t21-/m0/s1
InChIKeyCUIWBHOQXDZJJM-NRFANRHFSA-N
XLogP4.04
TPSA51.31 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.42
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(1R)-2-[(2-nitrophenyl)methyl]-1-phenyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine
CID 51939439
2-[[(1S)-1-(4-nitrophenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methyl]phenol
CID 93231833
(1S)-2-methylsulfonyl-1-(4-nitrophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine
CID 93071032
(1R)-2-methylsulfonyl-1-(4-nitrophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine
CID 93071033
(1R)-1-(4-nitrophenyl)-2-[(3-nitrophenyl)methyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine
CID 93231816
2-benzyl-1-(3-nitrophenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine
CID 46032317
2-[(4-ethoxyphenyl)methyl]-1-(4-nitrophenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine
CID 46032520
(5-nitrofuran-2-yl)-[(1R)-1-phenyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]methanone
CID 94045543
N-carbamoyl-3-(1-phenyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)propanamide
CID 46405527
2-[(2,6-difluorophenyl)methyl]-1-(4-nitrophenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine
CID 46036774
(1R)-1-(4-methylphenyl)-2-(4-nitrophenyl)sulfonyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine
CID 7387223
1-(4-ethylphenyl)-2-[(3-nitrophenyl)methyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine
CID 46032629

Frequently Asked Questions

What is the IUPAC name of (1S)-2-[2-(4-nitrophenyl)ethyl]-1-phenyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine?
The IUPAC name of (1S)-2-[2-(4-nitrophenyl)ethyl]-1-phenyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine (CID 52680632) is (1S)-2-[2-(4-nitrophenyl)ethyl]-1-phenyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine.
What is the SMILES notation for (1S)-2-[2-(4-nitrophenyl)ethyl]-1-phenyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine?
The canonical SMILES for (1S)-2-[2-(4-nitrophenyl)ethyl]-1-phenyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine is O=[N+]([O-])c1ccc(CCN2CCn3cccc3[C@@H]2c2ccccc2)cc1.
What is the InChIKey of (1S)-2-[2-(4-nitrophenyl)ethyl]-1-phenyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine?
The InChIKey is CUIWBHOQXDZJJM-NRFANRHFSA-N. The full InChI is InChI=1S/C21H21N3O2/c25-24(26)19-10-8-17(9-11-19)12-14-23-16-15-22-13-4-7-20(22)21(23)18-5-2-1-3-6-18/h1-11,13,21H,12,14-16H2/t21-/m0/s1.
What are the key properties of (1S)-2-[2-(4-nitrophenyl)ethyl]-1-phenyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine?
(1S)-2-[2-(4-nitrophenyl)ethyl]-1-phenyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine has a molecular weight of 347.42 g/mol, XLogP of 4.04, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-2-[2-(4-nitrophenyl)ethyl]-1-phenyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine is sourced from PubChem (CID 52680632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).