5-bromo-3-[(1S)-1-phenylethyl]-1H-imidazo[4,5-b]pyrazin-2-one

C13H11BrN4O — CID 24815573

IUPAC5-bromo-3-[(1S)-1-phenylethyl]-1H-imidazo[4,5-b]pyrazin-2-one
SMILESC[C@@H](c1ccccc1)n1c(=O)[nH]c2ncc(Br)nc21
InChIInChI=1S/C13H11BrN4O/c1-8(9-5-3-2-4-6-9)18-12-11(17-13(18)19)15-7-10(14)16-12/h2-8H,1H3,(H,15,17,19)/t8-/m0/s1
InChIKeyWAXQRVPDPGLRKE-QMMMGPOBSA-N
MW319.16 g/mol
LogP2.49
Rot. Bonds2

About 5-bromo-3-[(1S)-1-phenylethyl]-1H-imidazo[4,5-b]pyrazin-2-one

5-bromo-3-[(1S)-1-phenylethyl]-1H-imidazo[4,5-b]pyrazin-2-one (PubChem CID 24815573) has the molecular formula C13H11BrN4O and a molecular weight of 319.16 g/mol. Its IUPAC name is 5-bromo-3-[(1S)-1-phenylethyl]-1H-imidazo[4,5-b]pyrazin-2-one.

Molecular Properties

Compound Name5-bromo-3-[(1S)-1-phenylethyl]-1H-imidazo[4,5-b]pyrazin-2-one
PubChem CID24815573
Molecular FormulaC13H11BrN4O
Molecular Weight319.16 g/mol
Exact Mass318.01
IUPAC Name5-bromo-3-[(1S)-1-phenylethyl]-1H-imidazo[4,5-b]pyrazin-2-one
SMILESC[C@@H](c1ccccc1)n1c(=O)[nH]c2ncc(Br)nc21
InChIInChI=1S/C13H11BrN4O/c1-8(9-5-3-2-4-6-9)18-12-11(17-13(18)19)15-7-10(14)16-12/h2-8H,1H3,(H,15,17,19)/t8-/m0/s1
InChIKeyWAXQRVPDPGLRKE-QMMMGPOBSA-N
XLogP2.49
TPSA63.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.16
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-[(1S)-1-phenylethyl]-1H-imidazo[4,5-b]pyrazin-2-one?
The IUPAC name of 5-bromo-3-[(1S)-1-phenylethyl]-1H-imidazo[4,5-b]pyrazin-2-one (CID 24815573) is 5-bromo-3-[(1S)-1-phenylethyl]-1H-imidazo[4,5-b]pyrazin-2-one.
What is the SMILES notation for 5-bromo-3-[(1S)-1-phenylethyl]-1H-imidazo[4,5-b]pyrazin-2-one?
The canonical SMILES for 5-bromo-3-[(1S)-1-phenylethyl]-1H-imidazo[4,5-b]pyrazin-2-one is C[C@@H](c1ccccc1)n1c(=O)[nH]c2ncc(Br)nc21.
What is the InChIKey of 5-bromo-3-[(1S)-1-phenylethyl]-1H-imidazo[4,5-b]pyrazin-2-one?
The InChIKey is WAXQRVPDPGLRKE-QMMMGPOBSA-N. The full InChI is InChI=1S/C13H11BrN4O/c1-8(9-5-3-2-4-6-9)18-12-11(17-13(18)19)15-7-10(14)16-12/h2-8H,1H3,(H,15,17,19)/t8-/m0/s1.
What are the key properties of 5-bromo-3-[(1S)-1-phenylethyl]-1H-imidazo[4,5-b]pyrazin-2-one?
5-bromo-3-[(1S)-1-phenylethyl]-1H-imidazo[4,5-b]pyrazin-2-one has a molecular weight of 319.16 g/mol, XLogP of 2.49, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-[(1S)-1-phenylethyl]-1H-imidazo[4,5-b]pyrazin-2-one is sourced from PubChem (CID 24815573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).