6-(3,4-dihydroxyphenyl)-8-(4-hydroxyphenyl)-7-methyl-2H-imidazo[1,2-a]pyrazin-7-ium-3-one

C19H16N3O4+ — CID 136650951

IUPAC6-(3,4-dihydroxyphenyl)-8-(4-hydroxyphenyl)-7-methyl-2H-imidazo[1,2-a]pyrazin-7-ium-3-one
SMILESC[N+]1=C(c2ccc(O)cc2)C2=NCC(=O)N2C=C1c1ccc(O)c(O)c1
InChIInChI=1S/C19H15N3O4/c1-21-14(12-4-7-15(24)16(25)8-12)10-22-17(26)9-20-19(22)18(21)11-2-5-13(23)6-3-11/h2-8,10H,9H2,1H3,(H2,20,23,24,25)/p+1
InChIKeyOOOAXOQOHHUBHR-UHFFFAOYSA-O
MW350.35 g/mol
LogP1.49
Rot. Bonds2

About 6-(3,4-dihydroxyphenyl)-8-(4-hydroxyphenyl)-7-methyl-2H-imidazo[1,2-a]pyrazin-7-ium-3-one

6-(3,4-dihydroxyphenyl)-8-(4-hydroxyphenyl)-7-methyl-2H-imidazo[1,2-a]pyrazin-7-ium-3-one (PubChem CID 136650951) has the molecular formula C19H16N3O4+ and a molecular weight of 350.35 g/mol. Its IUPAC name is 6-(3,4-dihydroxyphenyl)-8-(4-hydroxyphenyl)-7-methyl-2H-imidazo[1,2-a]pyrazin-7-ium-3-one.

Molecular Properties

Compound Name6-(3,4-dihydroxyphenyl)-8-(4-hydroxyphenyl)-7-methyl-2H-imidazo[1,2-a]pyrazin-7-ium-3-one
PubChem CID136650951
Molecular FormulaC19H16N3O4+
Molecular Weight350.35 g/mol
Exact Mass350.11
IUPAC Name6-(3,4-dihydroxyphenyl)-8-(4-hydroxyphenyl)-7-methyl-2H-imidazo[1,2-a]pyrazin-7-ium-3-one
SMILESC[N+]1=C(c2ccc(O)cc2)C2=NCC(=O)N2C=C1c1ccc(O)c(O)c1
InChIInChI=1S/C19H15N3O4/c1-21-14(12-4-7-15(24)16(25)8-12)10-22-17(26)9-20-19(22)18(21)11-2-5-13(23)6-3-11/h2-8,10H,9H2,1H3,(H2,20,23,24,25)/p+1
InChIKeyOOOAXOQOHHUBHR-UHFFFAOYSA-O
XLogP1.49
TPSA96.37 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.35
LogP ≤ 51.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

5-(Dimethylamino)-2-(2-fluoro-3-hydroxyphenyl)-6-methyl-3-(2-phenylethyl)pyrimidin-4-one
CID 68929580
3-[2-(3,4-Dihydroxyphenyl)ethyl]-5-hydroxy-2-phenyl-5-(trifluoromethyl)imidazol-4-one
CID 4903461
N-[1-[2-(3,4-dihydroxyphenyl)ethyl]-5-oxo-2-phenyl-4-(trifluoromethyl)imidazol-4-yl]acetamide
CID 4975370
(2Z)-8-benzyl-2-[(2,4-dimethylbenzene-3-id-1-yl)methylidene]-6-(4-hydroxyphenyl)imidazo[1,2-a]pyrazin-3-one;yttrium
CID 60098593
(5E)-5-benzylidene-2-(4-hydroxyphenyl)-3-methylimidazol-4-one
CID 139365307
2-(3,4-Dihydroxyphenyl)-8-methyl-1,3,8-triazaspiro[4.5]dec-1-en-4-one
CID 144644697
2-(4-Hydroxyphenyl)-6-methyl-3-(2-phenylethenyl)pyrimidin-4-one
CID 174503401
8-benzyl-6-(4-hydroxyphenyl)-2-propan-2-yl-2H-imidazo[1,2-a]pyrazin-3-one
CID 15161127
(2E)-8-benzyl-2-[(2,4-dimethylbenzene-3-id-1-yl)methylidene]-6-(4-hydroxyphenyl)imidazo[1,2-a]pyrazin-3-one;yttrium(3+)
CID 20740673
7-[(3,4-Dihydroxyphenyl)methyl]-2-phenyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135865066
7-[(3,4-Dihydroxyphenyl)methyl]-2-(4-methylphenyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135865071
6-[(3,4-Dihydroxyphenyl)methyl]-2-phenyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135918348

Frequently Asked Questions

What is the IUPAC name of 6-(3,4-dihydroxyphenyl)-8-(4-hydroxyphenyl)-7-methyl-2H-imidazo[1,2-a]pyrazin-7-ium-3-one?
The IUPAC name of 6-(3,4-dihydroxyphenyl)-8-(4-hydroxyphenyl)-7-methyl-2H-imidazo[1,2-a]pyrazin-7-ium-3-one (CID 136650951) is 6-(3,4-dihydroxyphenyl)-8-(4-hydroxyphenyl)-7-methyl-2H-imidazo[1,2-a]pyrazin-7-ium-3-one.
What is the SMILES notation for 6-(3,4-dihydroxyphenyl)-8-(4-hydroxyphenyl)-7-methyl-2H-imidazo[1,2-a]pyrazin-7-ium-3-one?
The canonical SMILES for 6-(3,4-dihydroxyphenyl)-8-(4-hydroxyphenyl)-7-methyl-2H-imidazo[1,2-a]pyrazin-7-ium-3-one is C[N+]1=C(c2ccc(O)cc2)C2=NCC(=O)N2C=C1c1ccc(O)c(O)c1.
What is the InChIKey of 6-(3,4-dihydroxyphenyl)-8-(4-hydroxyphenyl)-7-methyl-2H-imidazo[1,2-a]pyrazin-7-ium-3-one?
The InChIKey is OOOAXOQOHHUBHR-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H15N3O4/c1-21-14(12-4-7-15(24)16(25)8-12)10-22-17(26)9-20-19(22)18(21)11-2-5-13(23)6-3-11/h2-8,10H,9H2,1H3,(H2,20,23,24,25)/p+1.
What are the key properties of 6-(3,4-dihydroxyphenyl)-8-(4-hydroxyphenyl)-7-methyl-2H-imidazo[1,2-a]pyrazin-7-ium-3-one?
6-(3,4-dihydroxyphenyl)-8-(4-hydroxyphenyl)-7-methyl-2H-imidazo[1,2-a]pyrazin-7-ium-3-one has a molecular weight of 350.35 g/mol, XLogP of 1.49, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3,4-dihydroxyphenyl)-8-(4-hydroxyphenyl)-7-methyl-2H-imidazo[1,2-a]pyrazin-7-ium-3-one is sourced from PubChem (CID 136650951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).