N-(4-methylphenyl)-2-[3-(4-nitrophenyl)-8-oxo-6,7-dihydro-5H-imidazo[1,5-a]pyrazin-5-yl]acetamide

C21H19N5O4 — CID 53345714

IUPACN-(4-methylphenyl)-2-[3-(4-nitrophenyl)-8-oxo-6,7-dihydro-5H-imidazo[1,5-a]pyrazin-5-yl]acetamide
SMILESCc1ccc(NC(=O)CC2CNC(=O)c3cnc(-c4ccc([N+](=O)[O-])cc4)n32)cc1
InChIInChI=1S/C21H19N5O4/c1-13-2-6-15(7-3-13)24-19(27)10-17-11-23-21(28)18-12-22-20(25(17)18)14-4-8-16(9-5-14)26(29)30/h2-9,12,17H,10-11H2,1H3,(H,23,28)(H,24,27)
InChIKeyQQOBJHOQFCSHCH-UHFFFAOYSA-N
MW405.41 g/mol
LogP3.08
Rot. Bonds5

About N-(4-methylphenyl)-2-[3-(4-nitrophenyl)-8-oxo-6,7-dihydro-5H-imidazo[1,5-a]pyrazin-5-yl]acetamide

N-(4-methylphenyl)-2-[3-(4-nitrophenyl)-8-oxo-6,7-dihydro-5H-imidazo[1,5-a]pyrazin-5-yl]acetamide (PubChem CID 53345714) has the molecular formula C21H19N5O4 and a molecular weight of 405.41 g/mol. Its IUPAC name is N-(4-methylphenyl)-2-[3-(4-nitrophenyl)-8-oxo-6,7-dihydro-5H-imidazo[1,5-a]pyrazin-5-yl]acetamide.

Molecular Properties

Compound NameN-(4-methylphenyl)-2-[3-(4-nitrophenyl)-8-oxo-6,7-dihydro-5H-imidazo[1,5-a]pyrazin-5-yl]acetamide
PubChem CID53345714
Molecular FormulaC21H19N5O4
Molecular Weight405.41 g/mol
Exact Mass405.14
IUPAC NameN-(4-methylphenyl)-2-[3-(4-nitrophenyl)-8-oxo-6,7-dihydro-5H-imidazo[1,5-a]pyrazin-5-yl]acetamide
SMILESCc1ccc(NC(=O)CC2CNC(=O)c3cnc(-c4ccc([N+](=O)[O-])cc4)n32)cc1
InChIInChI=1S/C21H19N5O4/c1-13-2-6-15(7-3-13)24-19(27)10-17-11-23-21(28)18-12-22-20(25(17)18)14-4-8-16(9-5-14)26(29)30/h2-9,12,17H,10-11H2,1H3,(H,23,28)(H,24,27)
InChIKeyQQOBJHOQFCSHCH-UHFFFAOYSA-N
XLogP3.08
TPSA119.16 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.41
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

N-(3-fluorophenyl)-2-[3-(4-nitrophenyl)-8-oxo-6,7-dihydro-5H-imidazo[1,5-a]pyrazin-5-yl]acetamide
CID 53345617
N-(2-fluorophenyl)-2-[3-(4-nitrophenyl)-8-oxo-6,7-dihydro-5H-imidazo[1,5-a]pyrazin-5-yl]acetamide
CID 53345713
N-(4-methylphenyl)-2-[2-(4-nitroanilino)-2-oxoethyl]sulfanylacetamide
CID 55363585
2-[(2S,4aR,8aS)-1-(4-nitrobenzoyl)-3-oxo-2,4,4a,5,6,7,8,8a-octahydroquinoxalin-2-yl]-N-(4-methylphenyl)acetamide
CID 2029706
N-(4-methylphenyl)-2-(4-nitropyrazol-1-yl)acetamide
CID 19579263
2-[4-(4-methylphenyl)triazol-1-yl]-N-(4-nitrophenyl)acetamide
CID 138373950
2-cyclohexyl-N-(4-nitrophenyl)acetamide
CID 2911775
2-[5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-N-(4-nitrophenyl)acetamide
CID 3487204
2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-N-(4-nitrophenyl)acetamide
CID 8930781
2-[5-(4-methoxyphenyl)-1-methylimidazol-2-yl]sulfanyl-N-(4-nitrophenyl)acetamide
CID 40692341
N-(4-fluorophenyl)-2-[[4-methyl-5-(4-nitrophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2192044
N-(4-nitrophenyl)-2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide
CID 2960166

Frequently Asked Questions

What is the IUPAC name of N-(4-methylphenyl)-2-[3-(4-nitrophenyl)-8-oxo-6,7-dihydro-5H-imidazo[1,5-a]pyrazin-5-yl]acetamide?
The IUPAC name of N-(4-methylphenyl)-2-[3-(4-nitrophenyl)-8-oxo-6,7-dihydro-5H-imidazo[1,5-a]pyrazin-5-yl]acetamide (CID 53345714) is N-(4-methylphenyl)-2-[3-(4-nitrophenyl)-8-oxo-6,7-dihydro-5H-imidazo[1,5-a]pyrazin-5-yl]acetamide.
What is the SMILES notation for N-(4-methylphenyl)-2-[3-(4-nitrophenyl)-8-oxo-6,7-dihydro-5H-imidazo[1,5-a]pyrazin-5-yl]acetamide?
The canonical SMILES for N-(4-methylphenyl)-2-[3-(4-nitrophenyl)-8-oxo-6,7-dihydro-5H-imidazo[1,5-a]pyrazin-5-yl]acetamide is Cc1ccc(NC(=O)CC2CNC(=O)c3cnc(-c4ccc([N+](=O)[O-])cc4)n32)cc1.
What is the InChIKey of N-(4-methylphenyl)-2-[3-(4-nitrophenyl)-8-oxo-6,7-dihydro-5H-imidazo[1,5-a]pyrazin-5-yl]acetamide?
The InChIKey is QQOBJHOQFCSHCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N5O4/c1-13-2-6-15(7-3-13)24-19(27)10-17-11-23-21(28)18-12-22-20(25(17)18)14-4-8-16(9-5-14)26(29)30/h2-9,12,17H,10-11H2,1H3,(H,23,28)(H,24,27).
What are the key properties of N-(4-methylphenyl)-2-[3-(4-nitrophenyl)-8-oxo-6,7-dihydro-5H-imidazo[1,5-a]pyrazin-5-yl]acetamide?
N-(4-methylphenyl)-2-[3-(4-nitrophenyl)-8-oxo-6,7-dihydro-5H-imidazo[1,5-a]pyrazin-5-yl]acetamide has a molecular weight of 405.41 g/mol, XLogP of 3.08, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methylphenyl)-2-[3-(4-nitrophenyl)-8-oxo-6,7-dihydro-5H-imidazo[1,5-a]pyrazin-5-yl]acetamide is sourced from PubChem (CID 53345714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).