N-(4-fluoro-3-nitrophenyl)-2-(4-oxo-1-phenylpyrazolo[5,4-d]pyrimidin-5-yl)acetamide

C19H13FN6O4 — CID 2436305

IUPACN-(4-fluoro-3-nitrophenyl)-2-(4-oxo-1-phenylpyrazolo[5,4-d]pyrimidin-5-yl)acetamide
SMILESO=C(Cn1cnc2c(cnn2-c2ccccc2)c1=O)Nc1ccc(F)c([N+](=O)[O-])c1
InChIInChI=1S/C19H13FN6O4/c20-15-7-6-12(8-16(15)26(29)30)23-17(27)10-24-11-21-18-14(19(24)28)9-22-25(18)13-4-2-1-3-5-13/h1-9,11H,10H2,(H,23,27)
InChIKeyXWRBXVOBDUMFQO-UHFFFAOYSA-N
MW408.35 g/mol
LogP2.27
Rot. Bonds5

About N-(4-fluoro-3-nitrophenyl)-2-(4-oxo-1-phenylpyrazolo[5,4-d]pyrimidin-5-yl)acetamide

N-(4-fluoro-3-nitrophenyl)-2-(4-oxo-1-phenylpyrazolo[5,4-d]pyrimidin-5-yl)acetamide (PubChem CID 2436305) has the molecular formula C19H13FN6O4 and a molecular weight of 408.35 g/mol. Its IUPAC name is N-(4-fluoro-3-nitrophenyl)-2-(4-oxo-1-phenylpyrazolo[5,4-d]pyrimidin-5-yl)acetamide.

Molecular Properties

Compound NameN-(4-fluoro-3-nitrophenyl)-2-(4-oxo-1-phenylpyrazolo[5,4-d]pyrimidin-5-yl)acetamide
PubChem CID2436305
Molecular FormulaC19H13FN6O4
Molecular Weight408.35 g/mol
Exact Mass408.10
IUPAC NameN-(4-fluoro-3-nitrophenyl)-2-(4-oxo-1-phenylpyrazolo[5,4-d]pyrimidin-5-yl)acetamide
SMILESO=C(Cn1cnc2c(cnn2-c2ccccc2)c1=O)Nc1ccc(F)c([N+](=O)[O-])c1
InChIInChI=1S/C19H13FN6O4/c20-15-7-6-12(8-16(15)26(29)30)23-17(27)10-24-11-21-18-14(19(24)28)9-22-25(18)13-4-2-1-3-5-13/h1-9,11H,10H2,(H,23,27)
InChIKeyXWRBXVOBDUMFQO-UHFFFAOYSA-N
XLogP2.27
TPSA124.95 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.35
LogP ≤ 52.27
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-(3-fluorophenyl)-2-[1-(2-nitrophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]acetamide
CID 46426266
2-[1-(4-chlorophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]-N-(3-fluorophenyl)acetamide
CID 7118527
N-(4-fluorophenyl)-2-[1-(4-fluorophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]acetamide
CID 7118567
N-(3-acetylphenyl)-2-(4-oxo-1-phenylpyrazolo[5,4-d]pyrimidin-5-yl)acetamide
CID 7679719
N-(4-methylphenyl)-2-[1-(2-nitrophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]acetamide
CID 43068176
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-fluoro-4-methylphenyl)-3-(4-oxo-1-phenylpyrazolo[5,4-d]pyrimidin-5-yl)propanamide
CID 16882453
N-(3-methoxyphenyl)-2-[1-(2-nitrophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]acetamide
CID 46426301
2-[1-(3,4-dimethylphenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]-N-(3-nitrophenyl)acetamide
CID 16798531
2-[1-(2-nitrophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]-N-(2-phenylphenyl)acetamide
CID 46426265
2-[1-(3-chlorophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]-N-(2,5-difluorophenyl)acetamide
CID 112770426

Frequently Asked Questions

What is the IUPAC name of N-(4-fluoro-3-nitrophenyl)-2-(4-oxo-1-phenylpyrazolo[5,4-d]pyrimidin-5-yl)acetamide?
The IUPAC name of N-(4-fluoro-3-nitrophenyl)-2-(4-oxo-1-phenylpyrazolo[5,4-d]pyrimidin-5-yl)acetamide (CID 2436305) is N-(4-fluoro-3-nitrophenyl)-2-(4-oxo-1-phenylpyrazolo[5,4-d]pyrimidin-5-yl)acetamide.
What is the SMILES notation for N-(4-fluoro-3-nitrophenyl)-2-(4-oxo-1-phenylpyrazolo[5,4-d]pyrimidin-5-yl)acetamide?
The canonical SMILES for N-(4-fluoro-3-nitrophenyl)-2-(4-oxo-1-phenylpyrazolo[5,4-d]pyrimidin-5-yl)acetamide is O=C(Cn1cnc2c(cnn2-c2ccccc2)c1=O)Nc1ccc(F)c([N+](=O)[O-])c1.
What is the InChIKey of N-(4-fluoro-3-nitrophenyl)-2-(4-oxo-1-phenylpyrazolo[5,4-d]pyrimidin-5-yl)acetamide?
The InChIKey is XWRBXVOBDUMFQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13FN6O4/c20-15-7-6-12(8-16(15)26(29)30)23-17(27)10-24-11-21-18-14(19(24)28)9-22-25(18)13-4-2-1-3-5-13/h1-9,11H,10H2,(H,23,27).
What are the key properties of N-(4-fluoro-3-nitrophenyl)-2-(4-oxo-1-phenylpyrazolo[5,4-d]pyrimidin-5-yl)acetamide?
N-(4-fluoro-3-nitrophenyl)-2-(4-oxo-1-phenylpyrazolo[5,4-d]pyrimidin-5-yl)acetamide has a molecular weight of 408.35 g/mol, XLogP of 2.27, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-fluoro-3-nitrophenyl)-2-(4-oxo-1-phenylpyrazolo[5,4-d]pyrimidin-5-yl)acetamide is sourced from PubChem (CID 2436305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).