1-benzyl-N-(2-bromophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide

C21H20BrN3O — CID 20965131

IUPAC1-benzyl-N-(2-bromophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide
SMILESO=C(Nc1ccccc1Br)N1CCn2cccc2C1Cc1ccccc1
InChIInChI=1S/C21H20BrN3O/c22-17-9-4-5-10-18(17)23-21(26)25-14-13-24-12-6-11-19(24)20(25)15-16-7-2-1-3-8-16/h1-12,20H,13-15H2,(H,23,26)
InChIKeyFDKBBJJSZIISQP-UHFFFAOYSA-N
MW410.32 g/mol
LogP5.08
Rot. Bonds3

About 1-benzyl-N-(2-bromophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide

1-benzyl-N-(2-bromophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide (PubChem CID 20965131) has the molecular formula C21H20BrN3O and a molecular weight of 410.32 g/mol. Its IUPAC name is 1-benzyl-N-(2-bromophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide.

Molecular Properties

Compound Name1-benzyl-N-(2-bromophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide
PubChem CID20965131
Molecular FormulaC21H20BrN3O
Molecular Weight410.32 g/mol
Exact Mass409.08
IUPAC Name1-benzyl-N-(2-bromophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide
SMILESO=C(Nc1ccccc1Br)N1CCn2cccc2C1Cc1ccccc1
InChIInChI=1S/C21H20BrN3O/c22-17-9-4-5-10-18(17)23-21(26)25-14-13-24-12-6-11-19(24)20(25)15-16-7-2-1-3-8-16/h1-12,20H,13-15H2,(H,23,26)
InChIKeyFDKBBJJSZIISQP-UHFFFAOYSA-N
XLogP5.08
TPSA37.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.32
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

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1-(2-{4-[5-Bromo-1-(4-fluoro-phenyl)-1H-indol-3-yl]-piperidin-1-yl}-ethyl)-imidazolidin-2-one
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N-(tert-butyl)-1-(2-fluorophenyl)-3,4-dihydropyrrolo[1,2-a]pyrazine-2(1H)-carboxamide
CID 5064844
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N-(4-bromophenyl)-1-(2-fluorophenyl)-3,4-dihydropyrrolo[1,2-a]pyrazine-2(1H)-carbothioamide
CID 4452965
N-(4-bromophenyl)-1-pyridin-3-yl-3,4-dihydropyrrolo[1,2-a]pyrazine-2(1H)-carbothioamide
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CID 16022481
N-(2-bromophenyl)-5'-ethylspiro[piperidine-4,4'-pyrrolo[1,2-a]quinoxaline]-1-carboxamide
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3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-N-phenylindole-1-carboxamide
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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-N-(2-bromophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide?
The IUPAC name of 1-benzyl-N-(2-bromophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide (CID 20965131) is 1-benzyl-N-(2-bromophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide.
What is the SMILES notation for 1-benzyl-N-(2-bromophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide?
The canonical SMILES for 1-benzyl-N-(2-bromophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide is O=C(Nc1ccccc1Br)N1CCn2cccc2C1Cc1ccccc1.
What is the InChIKey of 1-benzyl-N-(2-bromophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide?
The InChIKey is FDKBBJJSZIISQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20BrN3O/c22-17-9-4-5-10-18(17)23-21(26)25-14-13-24-12-6-11-19(24)20(25)15-16-7-2-1-3-8-16/h1-12,20H,13-15H2,(H,23,26).
What are the key properties of 1-benzyl-N-(2-bromophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide?
1-benzyl-N-(2-bromophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide has a molecular weight of 410.32 g/mol, XLogP of 5.08, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-N-(2-bromophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide is sourced from PubChem (CID 20965131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).