N-(2-methyl-1,3-dioxoisoindol-5-yl)-2-[1-(2-nitrophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]acetamide

C22H15N7O6 — CID 55664944

IUPACN-(2-methyl-1,3-dioxoisoindol-5-yl)-2-[1-(2-nitrophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]acetamide
SMILESCN1C(=O)c2ccc(NC(=O)Cn3cnc4c(cnn4-c4ccccc4[N+](=O)[O-])c3=O)cc2C1=O
InChIInChI=1S/C22H15N7O6/c1-26-20(31)13-7-6-12(8-14(13)21(26)32)25-18(30)10-27-11-23-19-15(22(27)33)9-24-28(19)16-4-2-3-5-17(16)29(34)35/h2-9,11H,10H2,1H3,(H,25,30)
InChIKeyYTLNGXOXAKAUAC-UHFFFAOYSA-N
MW473.41 g/mol
LogP1.35
Rot. Bonds5

About N-(2-methyl-1,3-dioxoisoindol-5-yl)-2-[1-(2-nitrophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]acetamide

N-(2-methyl-1,3-dioxoisoindol-5-yl)-2-[1-(2-nitrophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]acetamide (PubChem CID 55664944) has the molecular formula C22H15N7O6 and a molecular weight of 473.41 g/mol. Its IUPAC name is N-(2-methyl-1,3-dioxoisoindol-5-yl)-2-[1-(2-nitrophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]acetamide.

Molecular Properties

Compound NameN-(2-methyl-1,3-dioxoisoindol-5-yl)-2-[1-(2-nitrophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]acetamide
PubChem CID55664944
Molecular FormulaC22H15N7O6
Molecular Weight473.41 g/mol
Exact Mass473.11
IUPAC NameN-(2-methyl-1,3-dioxoisoindol-5-yl)-2-[1-(2-nitrophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]acetamide
SMILESCN1C(=O)c2ccc(NC(=O)Cn3cnc4c(cnn4-c4ccccc4[N+](=O)[O-])c3=O)cc2C1=O
InChIInChI=1S/C22H15N7O6/c1-26-20(31)13-7-6-12(8-14(13)21(26)32)25-18(30)10-27-11-23-19-15(22(27)33)9-24-28(19)16-4-2-3-5-17(16)29(34)35/h2-9,11H,10H2,1H3,(H,25,30)
InChIKeyYTLNGXOXAKAUAC-UHFFFAOYSA-N
XLogP1.35
TPSA162.33 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.41
LogP ≤ 51.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

N-(4-methylphenyl)-2-[1-(2-nitrophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]acetamide
CID 43068176
N-(4-chlorophenyl)-2-[1-(2-nitrophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]acetamide
CID 46426280
N-(3-fluorophenyl)-2-[1-(2-nitrophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]acetamide
CID 46426266
N-(3-methoxyphenyl)-2-[1-(2-nitrophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]acetamide
CID 46426301
2-[1-(2-nitrophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]-N-(2-phenylphenyl)acetamide
CID 46426265
N-(4-fluoro-3-nitrophenyl)-2-(4-oxo-1-phenylpyrazolo[5,4-d]pyrimidin-5-yl)acetamide
CID 2436305
2-[[2-[1-(2-nitrophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]acetyl]amino]thiophene-3-carboxamide
CID 46426249
N-(2-methyl-1,3-dioxoisoindol-5-yl)-2-(7-nitro-4-oxoquinazolin-3-yl)acetamide
CID 55379185
N-(1-naphthalen-1-ylethyl)-2-[1-(2-nitrophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]acetamide
CID 46435844
methyl 4-[1-(2-nitrophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]butanoate
CID 86992251
5-(3-hydroxypropyl)-1-(2-nitrophenyl)pyrazolo[5,4-d]pyrimidin-4-one
CID 110892019
N-(1,2-diphenylethyl)-2-[1-(2-nitrophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]acetamide
CID 55643572

Frequently Asked Questions

What is the IUPAC name of N-(2-methyl-1,3-dioxoisoindol-5-yl)-2-[1-(2-nitrophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]acetamide?
The IUPAC name of N-(2-methyl-1,3-dioxoisoindol-5-yl)-2-[1-(2-nitrophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]acetamide (CID 55664944) is N-(2-methyl-1,3-dioxoisoindol-5-yl)-2-[1-(2-nitrophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]acetamide.
What is the SMILES notation for N-(2-methyl-1,3-dioxoisoindol-5-yl)-2-[1-(2-nitrophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]acetamide?
The canonical SMILES for N-(2-methyl-1,3-dioxoisoindol-5-yl)-2-[1-(2-nitrophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]acetamide is CN1C(=O)c2ccc(NC(=O)Cn3cnc4c(cnn4-c4ccccc4[N+](=O)[O-])c3=O)cc2C1=O.
What is the InChIKey of N-(2-methyl-1,3-dioxoisoindol-5-yl)-2-[1-(2-nitrophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]acetamide?
The InChIKey is YTLNGXOXAKAUAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15N7O6/c1-26-20(31)13-7-6-12(8-14(13)21(26)32)25-18(30)10-27-11-23-19-15(22(27)33)9-24-28(19)16-4-2-3-5-17(16)29(34)35/h2-9,11H,10H2,1H3,(H,25,30).
What are the key properties of N-(2-methyl-1,3-dioxoisoindol-5-yl)-2-[1-(2-nitrophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]acetamide?
N-(2-methyl-1,3-dioxoisoindol-5-yl)-2-[1-(2-nitrophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]acetamide has a molecular weight of 473.41 g/mol, XLogP of 1.35, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methyl-1,3-dioxoisoindol-5-yl)-2-[1-(2-nitrophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]acetamide is sourced from PubChem (CID 55664944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).