6-(4-hydroxyphenyl)-2-[(4-hydroxyphenyl)methyl]-8-(4-nitrophenyl)-1,2-dihydroimidazo[1,2-a]pyrazin-4-ium-3-one

C25H19N4O5+ — CID 152774252

IUPAC6-(4-hydroxyphenyl)-2-[(4-hydroxyphenyl)methyl]-8-(4-nitrophenyl)-1,2-dihydroimidazo[1,2-a]pyrazin-4-ium-3-one
SMILESO=C1C(Cc2ccc(O)cc2)Nc2c(-c3ccc([N+](=O)[O-])cc3)nc(-c3ccc(O)cc3)c[n+]21
InChIInChI=1S/C25H18N4O5/c30-19-9-1-15(2-10-19)13-21-25(32)28-14-22(16-5-11-20(31)12-6-16)26-23(24(28)27-21)17-3-7-18(8-4-17)29(33)34/h1-12,14,21,30-31H,13H2/p+1
InChIKeyILKMNURXQNGHJQ-UHFFFAOYSA-O
MW455.45 g/mol
LogP3.70
Rot. Bonds5

About 6-(4-hydroxyphenyl)-2-[(4-hydroxyphenyl)methyl]-8-(4-nitrophenyl)-1,2-dihydroimidazo[1,2-a]pyrazin-4-ium-3-one

6-(4-hydroxyphenyl)-2-[(4-hydroxyphenyl)methyl]-8-(4-nitrophenyl)-1,2-dihydroimidazo[1,2-a]pyrazin-4-ium-3-one (PubChem CID 152774252) has the molecular formula C25H19N4O5+ and a molecular weight of 455.45 g/mol. Its IUPAC name is 6-(4-hydroxyphenyl)-2-[(4-hydroxyphenyl)methyl]-8-(4-nitrophenyl)-1,2-dihydroimidazo[1,2-a]pyrazin-4-ium-3-one.

Molecular Properties

Compound Name6-(4-hydroxyphenyl)-2-[(4-hydroxyphenyl)methyl]-8-(4-nitrophenyl)-1,2-dihydroimidazo[1,2-a]pyrazin-4-ium-3-one
PubChem CID152774252
Molecular FormulaC25H19N4O5+
Molecular Weight455.45 g/mol
Exact Mass455.13
IUPAC Name6-(4-hydroxyphenyl)-2-[(4-hydroxyphenyl)methyl]-8-(4-nitrophenyl)-1,2-dihydroimidazo[1,2-a]pyrazin-4-ium-3-one
SMILESO=C1C(Cc2ccc(O)cc2)Nc2c(-c3ccc([N+](=O)[O-])cc3)nc(-c3ccc(O)cc3)c[n+]21
InChIInChI=1S/C25H18N4O5/c30-19-9-1-15(2-10-19)13-21-25(32)28-14-22(16-5-11-20(31)12-6-16)26-23(24(28)27-21)17-3-7-18(8-4-17)29(33)34/h1-12,14,21,30-31H,13H2/p+1
InChIKeyILKMNURXQNGHJQ-UHFFFAOYSA-O
XLogP3.70
TPSA129.47 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.45
LogP ≤ 53.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_het_A(9)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

6-(4-hydroxyphenyl)-2-[(4-hydroxyphenyl)methyl]-8-(2-phenylethenyl)-1,2-dihydroimidazo[1,2-a]pyrazin-4-ium-3-one
CID 173072707
2-benzyl-6-(4-hydroxyphenyl)-8-phenylsulfanyl-1,2-dihydroimidazo[1,2-a]pyrazin-4-ium-3-one
CID 173381262
6-(4-amino-3-fluorophenyl)-8-benzyl-2-[(4-hydroxyphenyl)methyl]-1,2-dihydroimidazo[1,2-a]pyrazin-4-ium-3-one
CID 174809286
4-[2,6-bis(4-nitrophenyl)-4-pyridinyl]phenol
CID 141380710
2-benzyl-8-phenoxy-6-phenyl-1,2-dihydroimidazo[1,2-a]pyrazin-4-ium-3-one
CID 173381414
2-benzyl-6-[2-(4-hydroxyphenyl)ethenyl]-8-pyridin-2-yl-1,2-dihydroimidazo[1,2-a]pyrazin-4-ium-3-one
CID 175842216
4-[6-(4-fluorophenyl)-4-(4-nitrophenyl)-2-pyridinyl]phenol
CID 135409815
6-(4-hydroxyphenyl)-2-[(4-hydroxyphenyl)methyl]-8-(4-nitrophenyl)imidazo[1,2-a]pyrazin-3-ol
CID 135980260
4-nitrophenol
CID 88714583
(3R,6R)-3,6-bis[(4-hydroxyphenyl)methyl]piperazine-2,5-dione
CID 59269972
4-[2-[[(4-nitrophenyl)methylamino]methyl]-1,3-thiazol-4-yl]phenol
CID 174450675
4-nitrophenol;phosphane
CID 157153413

Frequently Asked Questions

What is the IUPAC name of 6-(4-hydroxyphenyl)-2-[(4-hydroxyphenyl)methyl]-8-(4-nitrophenyl)-1,2-dihydroimidazo[1,2-a]pyrazin-4-ium-3-one?
The IUPAC name of 6-(4-hydroxyphenyl)-2-[(4-hydroxyphenyl)methyl]-8-(4-nitrophenyl)-1,2-dihydroimidazo[1,2-a]pyrazin-4-ium-3-one (CID 152774252) is 6-(4-hydroxyphenyl)-2-[(4-hydroxyphenyl)methyl]-8-(4-nitrophenyl)-1,2-dihydroimidazo[1,2-a]pyrazin-4-ium-3-one.
What is the SMILES notation for 6-(4-hydroxyphenyl)-2-[(4-hydroxyphenyl)methyl]-8-(4-nitrophenyl)-1,2-dihydroimidazo[1,2-a]pyrazin-4-ium-3-one?
The canonical SMILES for 6-(4-hydroxyphenyl)-2-[(4-hydroxyphenyl)methyl]-8-(4-nitrophenyl)-1,2-dihydroimidazo[1,2-a]pyrazin-4-ium-3-one is O=C1C(Cc2ccc(O)cc2)Nc2c(-c3ccc([N+](=O)[O-])cc3)nc(-c3ccc(O)cc3)c[n+]21.
What is the InChIKey of 6-(4-hydroxyphenyl)-2-[(4-hydroxyphenyl)methyl]-8-(4-nitrophenyl)-1,2-dihydroimidazo[1,2-a]pyrazin-4-ium-3-one?
The InChIKey is ILKMNURXQNGHJQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C25H18N4O5/c30-19-9-1-15(2-10-19)13-21-25(32)28-14-22(16-5-11-20(31)12-6-16)26-23(24(28)27-21)17-3-7-18(8-4-17)29(33)34/h1-12,14,21,30-31H,13H2/p+1.
What are the key properties of 6-(4-hydroxyphenyl)-2-[(4-hydroxyphenyl)methyl]-8-(4-nitrophenyl)-1,2-dihydroimidazo[1,2-a]pyrazin-4-ium-3-one?
6-(4-hydroxyphenyl)-2-[(4-hydroxyphenyl)methyl]-8-(4-nitrophenyl)-1,2-dihydroimidazo[1,2-a]pyrazin-4-ium-3-one has a molecular weight of 455.45 g/mol, XLogP of 3.70, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-hydroxyphenyl)-2-[(4-hydroxyphenyl)methyl]-8-(4-nitrophenyl)-1,2-dihydroimidazo[1,2-a]pyrazin-4-ium-3-one is sourced from PubChem (CID 152774252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).