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

C19H15F2N3O4S — CID 42099420

IUPAC(1S)-1-(3,4-difluorophenyl)-2-(4-nitrophenyl)sulfonyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine
SMILESO=[N+]([O-])c1ccc(S(=O)(=O)N2CCn3cccc3[C@@H]2c2ccc(F)c(F)c2)cc1
InChIInChI=1S/C19H15F2N3O4S/c20-16-8-3-13(12-17(16)21)19-18-2-1-9-22(18)10-11-23(19)29(27,28)15-6-4-14(5-7-15)24(25)26/h1-9,12,19H,10-11H2/t19-/m0/s1
InChIKeyQIEZCHPRAFRVNP-IBGZPJMESA-N
MW419.41 g/mol
LogP3.47
Rot. Bonds4

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

(1S)-1-(3,4-difluorophenyl)-2-(4-nitrophenyl)sulfonyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine (PubChem CID 42099420) has the molecular formula C19H15F2N3O4S and a molecular weight of 419.41 g/mol. Its IUPAC name is (1S)-1-(3,4-difluorophenyl)-2-(4-nitrophenyl)sulfonyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine.

Molecular Properties

Compound Name(1S)-1-(3,4-difluorophenyl)-2-(4-nitrophenyl)sulfonyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine
PubChem CID42099420
Molecular FormulaC19H15F2N3O4S
Molecular Weight419.41 g/mol
Exact Mass419.08
IUPAC Name(1S)-1-(3,4-difluorophenyl)-2-(4-nitrophenyl)sulfonyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine
SMILESO=[N+]([O-])c1ccc(S(=O)(=O)N2CCn3cccc3[C@@H]2c2ccc(F)c(F)c2)cc1
InChIInChI=1S/C19H15F2N3O4S/c20-16-8-3-13(12-17(16)21)19-18-2-1-9-22(18)10-11-23(19)29(27,28)15-6-4-14(5-7-15)24(25)26/h1-9,12,19H,10-11H2/t19-/m0/s1
InChIKeyQIEZCHPRAFRVNP-IBGZPJMESA-N
XLogP3.47
TPSA85.45 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.41
LogP ≤ 53.47
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-(4-chlorophenyl)sulfonyl-1-(3,4-difluorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine
CID 7387116
(1S)-1-(3,4-difluorophenyl)-2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine
CID 7387119
(1R)-1-(4-methylphenyl)-2-(4-nitrophenyl)sulfonyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine
CID 7387223
(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
1-(4-fluorophenyl)-2-(2-methyl-5-nitrophenyl)sulfonyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine
CID 43994041
1-(4-chlorophenyl)-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine
CID 18580481
(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
1-(3,4-difluorophenyl)-2-[(2-methoxy-5-nitrophenyl)methyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine
CID 46032848
(1R)-1-(2,4-dichlorophenyl)-2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine
CID 42553940
(1R)-2-(4-bromophenyl)sulfonyl-1-(4-methylphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine
CID 42554107

Frequently Asked Questions

What is the IUPAC name of (1S)-1-(3,4-difluorophenyl)-2-(4-nitrophenyl)sulfonyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine?
The IUPAC name of (1S)-1-(3,4-difluorophenyl)-2-(4-nitrophenyl)sulfonyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine (CID 42099420) is (1S)-1-(3,4-difluorophenyl)-2-(4-nitrophenyl)sulfonyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine.
What is the SMILES notation for (1S)-1-(3,4-difluorophenyl)-2-(4-nitrophenyl)sulfonyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine?
The canonical SMILES for (1S)-1-(3,4-difluorophenyl)-2-(4-nitrophenyl)sulfonyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine is O=[N+]([O-])c1ccc(S(=O)(=O)N2CCn3cccc3[C@@H]2c2ccc(F)c(F)c2)cc1.
What is the InChIKey of (1S)-1-(3,4-difluorophenyl)-2-(4-nitrophenyl)sulfonyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine?
The InChIKey is QIEZCHPRAFRVNP-IBGZPJMESA-N. The full InChI is InChI=1S/C19H15F2N3O4S/c20-16-8-3-13(12-17(16)21)19-18-2-1-9-22(18)10-11-23(19)29(27,28)15-6-4-14(5-7-15)24(25)26/h1-9,12,19H,10-11H2/t19-/m0/s1.
What are the key properties of (1S)-1-(3,4-difluorophenyl)-2-(4-nitrophenyl)sulfonyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine?
(1S)-1-(3,4-difluorophenyl)-2-(4-nitrophenyl)sulfonyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine has a molecular weight of 419.41 g/mol, XLogP of 3.47, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(3,4-difluorophenyl)-2-(4-nitrophenyl)sulfonyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine is sourced from PubChem (CID 42099420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).