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

C14H15N3O4S — CID 93071032

IUPAC(1S)-2-methylsulfonyl-1-(4-nitrophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine
SMILESCS(=O)(=O)N1CCn2cccc2[C@@H]1c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C14H15N3O4S/c1-22(20,21)16-10-9-15-8-2-3-13(15)14(16)11-4-6-12(7-5-11)17(18)19/h2-8,14H,9-10H2,1H3/t14-/m0/s1
InChIKeyZPIDYZJZTUZJEJ-AWEZNQCLSA-N
MW321.36 g/mol
LogP1.76
Rot. Bonds3

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

(1S)-2-methylsulfonyl-1-(4-nitrophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine (PubChem CID 93071032) has the molecular formula C14H15N3O4S and a molecular weight of 321.36 g/mol. Its IUPAC name is (1S)-2-methylsulfonyl-1-(4-nitrophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine.

Molecular Properties

Compound Name(1S)-2-methylsulfonyl-1-(4-nitrophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine
PubChem CID93071032
Molecular FormulaC14H15N3O4S
Molecular Weight321.36 g/mol
Exact Mass321.08
IUPAC Name(1S)-2-methylsulfonyl-1-(4-nitrophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine
SMILESCS(=O)(=O)N1CCn2cccc2[C@@H]1c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C14H15N3O4S/c1-22(20,21)16-10-9-15-8-2-3-13(15)14(16)11-4-6-12(7-5-11)17(18)19/h2-8,14H,9-10H2,1H3/t14-/m0/s1
InChIKeyZPIDYZJZTUZJEJ-AWEZNQCLSA-N
XLogP1.76
TPSA85.45 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.36
LogP ≤ 51.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-methylsulfonyl-1-(4-nitrophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine
CID 93071033
(1R)-1-(4-methylphenyl)-2-(4-nitrophenyl)sulfonyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine
CID 7387223
1-(4-methylphenyl)-2-methylsulfonyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine
CID 42782458
(1S)-1-(3,4-difluorophenyl)-2-(4-nitrophenyl)sulfonyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine
CID 42099420
1-(4-fluorophenyl)-2-(2-methyl-5-nitrophenyl)sulfonyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine
CID 43994041
(1S)-2-[2-(4-nitrophenyl)ethyl]-1-phenyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine
CID 52680632
(1R)-N,N-dimethyl-1-(4-methylphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-sulfonamide
CID 7387277
N,N-dimethyl-1-(4-methylphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-sulfonamide
CID 18580534
2-[[(1S)-1-(4-nitrophenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methyl]phenol
CID 93231833
(1S)-2-(4-bromophenyl)sulfonyl-1-(4-methylphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine
CID 42554106
(1R)-2-(4-bromophenyl)sulfonyl-1-(4-methylphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine
CID 42554107
1-(4-chlorophenyl)-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine
CID 18580481

Frequently Asked Questions

What is the IUPAC name of (1S)-2-methylsulfonyl-1-(4-nitrophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine?
The IUPAC name of (1S)-2-methylsulfonyl-1-(4-nitrophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine (CID 93071032) is (1S)-2-methylsulfonyl-1-(4-nitrophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine.
What is the SMILES notation for (1S)-2-methylsulfonyl-1-(4-nitrophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine?
The canonical SMILES for (1S)-2-methylsulfonyl-1-(4-nitrophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine is CS(=O)(=O)N1CCn2cccc2[C@@H]1c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (1S)-2-methylsulfonyl-1-(4-nitrophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine?
The InChIKey is ZPIDYZJZTUZJEJ-AWEZNQCLSA-N. The full InChI is InChI=1S/C14H15N3O4S/c1-22(20,21)16-10-9-15-8-2-3-13(15)14(16)11-4-6-12(7-5-11)17(18)19/h2-8,14H,9-10H2,1H3/t14-/m0/s1.
What are the key properties of (1S)-2-methylsulfonyl-1-(4-nitrophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine?
(1S)-2-methylsulfonyl-1-(4-nitrophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine has a molecular weight of 321.36 g/mol, XLogP of 1.76, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-2-methylsulfonyl-1-(4-nitrophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine is sourced from PubChem (CID 93071032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).