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

C20H16N6O4 — CID 43068176

IUPACN-(4-methylphenyl)-2-[1-(2-nitrophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]acetamide
SMILESCc1ccc(NC(=O)Cn2cnc3c(cnn3-c3ccccc3[N+](=O)[O-])c2=O)cc1
InChIInChI=1S/C20H16N6O4/c1-13-6-8-14(9-7-13)23-18(27)11-24-12-21-19-15(20(24)28)10-22-25(19)16-4-2-3-5-17(16)26(29)30/h2-10,12H,11H2,1H3,(H,23,27)
InChIKeyQFXPZMINNRRECJ-UHFFFAOYSA-N
MW404.39 g/mol
LogP2.44
Rot. Bonds5

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

N-(4-methylphenyl)-2-[1-(2-nitrophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]acetamide (PubChem CID 43068176) has the molecular formula C20H16N6O4 and a molecular weight of 404.39 g/mol. Its IUPAC name is N-(4-methylphenyl)-2-[1-(2-nitrophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]acetamide.

Molecular Properties

Compound NameN-(4-methylphenyl)-2-[1-(2-nitrophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]acetamide
PubChem CID43068176
Molecular FormulaC20H16N6O4
Molecular Weight404.39 g/mol
Exact Mass404.12
IUPAC NameN-(4-methylphenyl)-2-[1-(2-nitrophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]acetamide
SMILESCc1ccc(NC(=O)Cn2cnc3c(cnn3-c3ccccc3[N+](=O)[O-])c2=O)cc1
InChIInChI=1S/C20H16N6O4/c1-13-6-8-14(9-7-13)23-18(27)11-24-12-21-19-15(20(24)28)10-22-25(19)16-4-2-3-5-17(16)26(29)30/h2-10,12H,11H2,1H3,(H,23,27)
InChIKeyQFXPZMINNRRECJ-UHFFFAOYSA-N
XLogP2.44
TPSA124.95 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.39
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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-(4-chlorophenyl)-2-[1-(2-nitrophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]acetamide
CID 46426280
N-(2-methyl-1,3-dioxoisoindol-5-yl)-2-[1-(2-nitrophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]acetamide
CID 55664944
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
5-[(4-methylphenyl)methyl]-1-(2-nitrophenyl)pyrazolo[5,4-d]pyrimidin-4-one
CID 46426252
2-[[2-[1-(2-nitrophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]acetyl]amino]thiophene-3-carboxamide
CID 46426249
N-(1-naphthalen-1-ylethyl)-2-[1-(2-nitrophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]acetamide
CID 46435844
N-(4-bromophenyl)-2-[1-(4-methylphenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]acetamide
CID 16798453
N-(1,2-diphenylethyl)-2-[1-(2-nitrophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]acetamide
CID 55643572
N-(4-fluoro-3-nitrophenyl)-2-(4-oxo-1-phenylpyrazolo[5,4-d]pyrimidin-5-yl)acetamide
CID 2436305
methyl 4-[1-(2-nitrophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]butanoate
CID 86992251

Frequently Asked Questions

What is the IUPAC name of N-(4-methylphenyl)-2-[1-(2-nitrophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]acetamide?
The IUPAC name of N-(4-methylphenyl)-2-[1-(2-nitrophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]acetamide (CID 43068176) is N-(4-methylphenyl)-2-[1-(2-nitrophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]acetamide.
What is the SMILES notation for N-(4-methylphenyl)-2-[1-(2-nitrophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]acetamide?
The canonical SMILES for N-(4-methylphenyl)-2-[1-(2-nitrophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]acetamide is Cc1ccc(NC(=O)Cn2cnc3c(cnn3-c3ccccc3[N+](=O)[O-])c2=O)cc1.
What is the InChIKey of N-(4-methylphenyl)-2-[1-(2-nitrophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]acetamide?
The InChIKey is QFXPZMINNRRECJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N6O4/c1-13-6-8-14(9-7-13)23-18(27)11-24-12-21-19-15(20(24)28)10-22-25(19)16-4-2-3-5-17(16)26(29)30/h2-10,12H,11H2,1H3,(H,23,27).
What are the key properties of N-(4-methylphenyl)-2-[1-(2-nitrophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]acetamide?
N-(4-methylphenyl)-2-[1-(2-nitrophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]acetamide has a molecular weight of 404.39 g/mol, XLogP of 2.44, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methylphenyl)-2-[1-(2-nitrophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]acetamide is sourced from PubChem (CID 43068176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).