1-(4-fluorophenyl)-2-(2-methyl-5-nitrophenyl)sulfonyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine

C20H18FN3O4S — CID 43994041

IUPAC1-(4-fluorophenyl)-2-(2-methyl-5-nitrophenyl)sulfonyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine
SMILESCc1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCn2cccc2C1c1ccc(F)cc1
InChIInChI=1S/C20H18FN3O4S/c1-14-4-9-17(24(25)26)13-19(14)29(27,28)23-12-11-22-10-2-3-18(22)20(23)15-5-7-16(21)8-6-15/h2-10,13,20H,11-12H2,1H3
InChIKeyWHWOHUXLCOVNFB-UHFFFAOYSA-N
MW415.45 g/mol
LogP3.64
Rot. Bonds4

About 1-(4-fluorophenyl)-2-(2-methyl-5-nitrophenyl)sulfonyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine

1-(4-fluorophenyl)-2-(2-methyl-5-nitrophenyl)sulfonyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine (PubChem CID 43994041) has the molecular formula C20H18FN3O4S and a molecular weight of 415.45 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-2-(2-methyl-5-nitrophenyl)sulfonyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine.

Molecular Properties

Compound Name1-(4-fluorophenyl)-2-(2-methyl-5-nitrophenyl)sulfonyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine
PubChem CID43994041
Molecular FormulaC20H18FN3O4S
Molecular Weight415.45 g/mol
Exact Mass415.10
IUPAC Name1-(4-fluorophenyl)-2-(2-methyl-5-nitrophenyl)sulfonyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine
SMILESCc1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCn2cccc2C1c1ccc(F)cc1
InChIInChI=1S/C20H18FN3O4S/c1-14-4-9-17(24(25)26)13-19(14)29(27,28)23-12-11-22-10-2-3-18(22)20(23)15-5-7-16(21)8-6-15/h2-10,13,20H,11-12H2,1H3
InChIKeyWHWOHUXLCOVNFB-UHFFFAOYSA-N
XLogP3.64
TPSA85.45 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.45
LogP ≤ 53.64
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)-1-(4-methylphenyl)-2-(4-nitrophenyl)sulfonyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine
CID 7387223
1-(2,5-dimethoxyphenyl)-2-(2-methyl-5-nitrophenyl)sulfonyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine
CID 43994227
(1R)-2-methylsulfonyl-1-(4-nitrophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine
CID 93071033
(1S)-2-methylsulfonyl-1-(4-nitrophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine
CID 93071032
(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-fluorophenyl)sulfonyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine
CID 43994037
2-(5-fluoro-2-methylphenyl)sulfonyl-1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine
CID 55689553
(1R)-1-(4-fluorophenyl)-2-(4-methoxyphenyl)sulfonyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine
CID 7387055
(1S)-1-(4-fluorophenyl)-2-(4-methoxyphenyl)sulfonyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine
CID 7387056
2-(2,4-difluorophenyl)sulfonyl-1-phenyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine
CID 43994007
(1S)-1-(3,4-difluorophenyl)-2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine
CID 7387119
2-(3-fluorophenyl)-1-(2-methyl-5-nitrophenyl)sulfonylpiperazine
CID 120764989

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-2-(2-methyl-5-nitrophenyl)sulfonyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine?
The IUPAC name of 1-(4-fluorophenyl)-2-(2-methyl-5-nitrophenyl)sulfonyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine (CID 43994041) is 1-(4-fluorophenyl)-2-(2-methyl-5-nitrophenyl)sulfonyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine.
What is the SMILES notation for 1-(4-fluorophenyl)-2-(2-methyl-5-nitrophenyl)sulfonyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine?
The canonical SMILES for 1-(4-fluorophenyl)-2-(2-methyl-5-nitrophenyl)sulfonyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine is Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCn2cccc2C1c1ccc(F)cc1.
What is the InChIKey of 1-(4-fluorophenyl)-2-(2-methyl-5-nitrophenyl)sulfonyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine?
The InChIKey is WHWOHUXLCOVNFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18FN3O4S/c1-14-4-9-17(24(25)26)13-19(14)29(27,28)23-12-11-22-10-2-3-18(22)20(23)15-5-7-16(21)8-6-15/h2-10,13,20H,11-12H2,1H3.
What are the key properties of 1-(4-fluorophenyl)-2-(2-methyl-5-nitrophenyl)sulfonyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine?
1-(4-fluorophenyl)-2-(2-methyl-5-nitrophenyl)sulfonyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine has a molecular weight of 415.45 g/mol, XLogP of 3.64, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-2-(2-methyl-5-nitrophenyl)sulfonyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine is sourced from PubChem (CID 43994041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).