(1R)-1-(4-methylphenyl)-2-(4-nitrophenyl)sulfonyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine

C20H19N3O4S — CID 7387223

IUPAC(1R)-1-(4-methylphenyl)-2-(4-nitrophenyl)sulfonyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine
SMILESCc1ccc([C@@H]2c3cccn3CCN2S(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C20H19N3O4S/c1-15-4-6-16(7-5-15)20-19-3-2-12-21(19)13-14-22(20)28(26,27)18-10-8-17(9-11-18)23(24)25/h2-12,20H,13-14H2,1H3/t20-/m1/s1
InChIKeyOUHQNHUVSMVCDX-HXUWFJFHSA-N
MW397.46 g/mol
LogP3.50
Rot. Bonds4

About (1R)-1-(4-methylphenyl)-2-(4-nitrophenyl)sulfonyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine

(1R)-1-(4-methylphenyl)-2-(4-nitrophenyl)sulfonyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine (PubChem CID 7387223) has the molecular formula C20H19N3O4S and a molecular weight of 397.46 g/mol. Its IUPAC name is (1R)-1-(4-methylphenyl)-2-(4-nitrophenyl)sulfonyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine.

Molecular Properties

Compound Name(1R)-1-(4-methylphenyl)-2-(4-nitrophenyl)sulfonyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine
PubChem CID7387223
Molecular FormulaC20H19N3O4S
Molecular Weight397.46 g/mol
Exact Mass397.11
IUPAC Name(1R)-1-(4-methylphenyl)-2-(4-nitrophenyl)sulfonyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine
SMILESCc1ccc([C@@H]2c3cccn3CCN2S(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C20H19N3O4S/c1-15-4-6-16(7-5-15)20-19-3-2-12-21(19)13-14-22(20)28(26,27)18-10-8-17(9-11-18)23(24)25/h2-12,20H,13-14H2,1H3/t20-/m1/s1
InChIKeyOUHQNHUVSMVCDX-HXUWFJFHSA-N
XLogP3.50
TPSA85.45 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.46
LogP ≤ 53.50
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

(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
(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
(1S)-1-(3,4-difluorophenyl)-2-(4-nitrophenyl)sulfonyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine
CID 42099420
1-[4-[[(1R)-1-(4-methylphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]sulfonyl]phenyl]ethanone
CID 7387227
1-(4-fluorophenyl)-2-(2-methyl-5-nitrophenyl)sulfonyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine
CID 43994041
1-(4-methylphenyl)-2-methylsulfonyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine
CID 42782458
(1R)-2-(4-methylphenyl)sulfonyl-1-thiophen-2-yl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine
CID 7387284
1-(4-methylphenyl)-2-[3-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine
CID 5043551
(1R)-N,N-dimethyl-1-(4-methylphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-sulfonamide
CID 7387277

Frequently Asked Questions

What is the IUPAC name of (1R)-1-(4-methylphenyl)-2-(4-nitrophenyl)sulfonyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine?
The IUPAC name of (1R)-1-(4-methylphenyl)-2-(4-nitrophenyl)sulfonyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine (CID 7387223) is (1R)-1-(4-methylphenyl)-2-(4-nitrophenyl)sulfonyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine.
What is the SMILES notation for (1R)-1-(4-methylphenyl)-2-(4-nitrophenyl)sulfonyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine?
The canonical SMILES for (1R)-1-(4-methylphenyl)-2-(4-nitrophenyl)sulfonyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine is Cc1ccc([C@@H]2c3cccn3CCN2S(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of (1R)-1-(4-methylphenyl)-2-(4-nitrophenyl)sulfonyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine?
The InChIKey is OUHQNHUVSMVCDX-HXUWFJFHSA-N. The full InChI is InChI=1S/C20H19N3O4S/c1-15-4-6-16(7-5-15)20-19-3-2-12-21(19)13-14-22(20)28(26,27)18-10-8-17(9-11-18)23(24)25/h2-12,20H,13-14H2,1H3/t20-/m1/s1.
What are the key properties of (1R)-1-(4-methylphenyl)-2-(4-nitrophenyl)sulfonyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine?
(1R)-1-(4-methylphenyl)-2-(4-nitrophenyl)sulfonyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine has a molecular weight of 397.46 g/mol, XLogP of 3.50, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-(4-methylphenyl)-2-(4-nitrophenyl)sulfonyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine is sourced from PubChem (CID 7387223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).