N-methyl-N-(4-nitrophenyl)-2-(4-oxo-1-phenylpyrazolo[5,4-d]pyrimidin-5-yl)acetamide

C20H16N6O4 — CID 24565430

IUPACN-methyl-N-(4-nitrophenyl)-2-(4-oxo-1-phenylpyrazolo[5,4-d]pyrimidin-5-yl)acetamide
SMILESCN(C(=O)Cn1cnc2c(cnn2-c2ccccc2)c1=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C20H16N6O4/c1-23(14-7-9-16(10-8-14)26(29)30)18(27)12-24-13-21-19-17(20(24)28)11-22-25(19)15-5-3-2-4-6-15/h2-11,13H,12H2,1H3
InChIKeyHPEWXYDPKPKVCF-UHFFFAOYSA-N
MW404.39 g/mol
LogP2.15
Rot. Bonds5

About N-methyl-N-(4-nitrophenyl)-2-(4-oxo-1-phenylpyrazolo[5,4-d]pyrimidin-5-yl)acetamide

N-methyl-N-(4-nitrophenyl)-2-(4-oxo-1-phenylpyrazolo[5,4-d]pyrimidin-5-yl)acetamide (PubChem CID 24565430) has the molecular formula C20H16N6O4 and a molecular weight of 404.39 g/mol. Its IUPAC name is N-methyl-N-(4-nitrophenyl)-2-(4-oxo-1-phenylpyrazolo[5,4-d]pyrimidin-5-yl)acetamide.

Molecular Properties

Compound NameN-methyl-N-(4-nitrophenyl)-2-(4-oxo-1-phenylpyrazolo[5,4-d]pyrimidin-5-yl)acetamide
PubChem CID24565430
Molecular FormulaC20H16N6O4
Molecular Weight404.39 g/mol
Exact Mass404.12
IUPAC NameN-methyl-N-(4-nitrophenyl)-2-(4-oxo-1-phenylpyrazolo[5,4-d]pyrimidin-5-yl)acetamide
SMILESCN(C(=O)Cn1cnc2c(cnn2-c2ccccc2)c1=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C20H16N6O4/c1-23(14-7-9-16(10-8-14)26(29)30)18(27)12-24-13-21-19-17(20(24)28)11-22-25(19)15-5-3-2-4-6-15/h2-11,13H,12H2,1H3
InChIKeyHPEWXYDPKPKVCF-UHFFFAOYSA-N
XLogP2.15
TPSA116.16 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.39
LogP ≤ 52.15
H-Bond Donors ≤ 50
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

2-(4-oxo-1-phenylpyrazolo[5,4-d]pyrimidin-5-yl)-N,N-di(propan-2-yl)acetamide
CID 7679888
2-(4-oxo-1-phenylpyrazolo[5,4-d]pyrimidin-5-yl)-N,N-bis(prop-2-enyl)acetamide
CID 7679866
N-cyclopropyl-N-[(3S)-1,1-dioxothiolan-3-yl]-2-(4-oxo-1-phenylpyrazolo[5,4-d]pyrimidin-5-yl)acetamide
CID 41210926
5-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1-phenylpyrazolo[5,4-d]pyrimidin-4-one
CID 7087494
N-(4-fluoro-3-nitrophenyl)-2-(4-oxo-1-phenylpyrazolo[5,4-d]pyrimidin-5-yl)acetamide
CID 2436305
5-[2-(4-fluorophenyl)-2-oxoethyl]-1-phenylpyrazolo[5,4-d]pyrimidin-4-one
CID 7679716
N,N-bis(2-methylpropyl)-3-(4-oxo-1-phenylpyrazolo[5,4-d]pyrimidin-5-yl)propanamide
CID 16882306
2-[1-(2-nitrophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]-N,N-bis(prop-2-enyl)acetamide
CID 46426244
N-methyl-2-(7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)-N-(4-nitrophenyl)acetamide
CID 24565081
2-[1-(3,5-dimethylphenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]-N-(2-methyl-5-nitrophenyl)acetamide
CID 30693711
N-[1-(4-fluorophenyl)ethyl]-N-methyl-2-[1-(2-nitrophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]acetamide
CID 46426323
2-[1-(3,4-dimethylphenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]-N-(3-nitrophenyl)acetamide
CID 16798531

Frequently Asked Questions

What is the IUPAC name of N-methyl-N-(4-nitrophenyl)-2-(4-oxo-1-phenylpyrazolo[5,4-d]pyrimidin-5-yl)acetamide?
The IUPAC name of N-methyl-N-(4-nitrophenyl)-2-(4-oxo-1-phenylpyrazolo[5,4-d]pyrimidin-5-yl)acetamide (CID 24565430) is N-methyl-N-(4-nitrophenyl)-2-(4-oxo-1-phenylpyrazolo[5,4-d]pyrimidin-5-yl)acetamide.
What is the SMILES notation for N-methyl-N-(4-nitrophenyl)-2-(4-oxo-1-phenylpyrazolo[5,4-d]pyrimidin-5-yl)acetamide?
The canonical SMILES for N-methyl-N-(4-nitrophenyl)-2-(4-oxo-1-phenylpyrazolo[5,4-d]pyrimidin-5-yl)acetamide is CN(C(=O)Cn1cnc2c(cnn2-c2ccccc2)c1=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of N-methyl-N-(4-nitrophenyl)-2-(4-oxo-1-phenylpyrazolo[5,4-d]pyrimidin-5-yl)acetamide?
The InChIKey is HPEWXYDPKPKVCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N6O4/c1-23(14-7-9-16(10-8-14)26(29)30)18(27)12-24-13-21-19-17(20(24)28)11-22-25(19)15-5-3-2-4-6-15/h2-11,13H,12H2,1H3.
What are the key properties of N-methyl-N-(4-nitrophenyl)-2-(4-oxo-1-phenylpyrazolo[5,4-d]pyrimidin-5-yl)acetamide?
N-methyl-N-(4-nitrophenyl)-2-(4-oxo-1-phenylpyrazolo[5,4-d]pyrimidin-5-yl)acetamide has a molecular weight of 404.39 g/mol, XLogP of 2.15, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-(4-nitrophenyl)-2-(4-oxo-1-phenylpyrazolo[5,4-d]pyrimidin-5-yl)acetamide is sourced from PubChem (CID 24565430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).