N-[2-[1-(4-fluorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]-2-nitrobenzamide

C22H15FN8O4 — CID 136604264

IUPACN-[2-[1-(4-fluorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]-2-nitrobenzamide
SMILESCc1cc(NC(=O)c2ccccc2[N+](=O)[O-])n(-c2nc3c(cnn3-c3ccc(F)cc3)c(=O)[nH]2)n1
InChIInChI=1S/C22H15FN8O4/c1-12-10-18(25-20(32)15-4-2-3-5-17(15)31(34)35)30(28-12)22-26-19-16(21(33)27-22)11-24-29(19)14-8-6-13(23)7-9-14/h2-11H,1H3,(H,25,32)(H,26,27,33)
InChIKeyISTQFHLFCRJETP-UHFFFAOYSA-N
MW474.41 g/mol
LogP2.90
Rot. Bonds5

About N-[2-[1-(4-fluorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]-2-nitrobenzamide

N-[2-[1-(4-fluorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]-2-nitrobenzamide (PubChem CID 136604264) has the molecular formula C22H15FN8O4 and a molecular weight of 474.41 g/mol. Its IUPAC name is N-[2-[1-(4-fluorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]-2-nitrobenzamide.

Molecular Properties

Compound NameN-[2-[1-(4-fluorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]-2-nitrobenzamide
PubChem CID136604264
Molecular FormulaC22H15FN8O4
Molecular Weight474.41 g/mol
Exact Mass474.12
IUPAC NameN-[2-[1-(4-fluorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]-2-nitrobenzamide
SMILESCc1cc(NC(=O)c2ccccc2[N+](=O)[O-])n(-c2nc3c(cnn3-c3ccc(F)cc3)c(=O)[nH]2)n1
InChIInChI=1S/C22H15FN8O4/c1-12-10-18(25-20(32)15-4-2-3-5-17(15)31(34)35)30(28-12)22-26-19-16(21(33)27-22)11-24-29(19)14-8-6-13(23)7-9-14/h2-11H,1H3,(H,25,32)(H,26,27,33)
InChIKeyISTQFHLFCRJETP-UHFFFAOYSA-N
XLogP2.90
TPSA153.63 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.41
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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-[5-methyl-2-(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)pyrazol-3-yl]naphthalene-1-carboxamide
CID 136603925
N-[2-[1-(4-fluorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]naphthalene-2-carboxamide
CID 136604276
3-fluoro-N-[2-[1-(4-fluorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]benzamide
CID 136604251
5-bromo-2-chloro-N-[5-methyl-2-(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)pyrazol-3-yl]benzamide
CID 136603913
methyl 2-[[2-[1-(3,4-dimethylphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]carbamoyl]benzoate
CID 136604540
N-[2-[1-(4-fluorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]-9H-xanthene-9-carboxamide
CID 136604302
2-chloro-N-[5-methyl-2-(1-methyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)pyrazol-3-yl]benzamide
CID 136604575
3,4-difluoro-N-[5-methyl-2-[1-(4-methylphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]pyrazol-3-yl]benzamide
CID 135908820
N-[2-[1-(2,3-dimethylphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]naphthalene-1-carboxamide
CID 136604384
5-chloro-2-methoxy-N-[5-methyl-2-(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)pyrazol-3-yl]benzamide
CID 136603914
5-bromo-N-[5-methyl-2-(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)pyrazol-3-yl]furan-2-carboxamide
CID 135880861
ethyl 4-[[2-[1-(4-fluorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]amino]-4-oxobutanoate
CID 136604319

Frequently Asked Questions

What is the IUPAC name of N-[2-[1-(4-fluorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]-2-nitrobenzamide?
The IUPAC name of N-[2-[1-(4-fluorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]-2-nitrobenzamide (CID 136604264) is N-[2-[1-(4-fluorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]-2-nitrobenzamide.
What is the SMILES notation for N-[2-[1-(4-fluorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]-2-nitrobenzamide?
The canonical SMILES for N-[2-[1-(4-fluorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]-2-nitrobenzamide is Cc1cc(NC(=O)c2ccccc2[N+](=O)[O-])n(-c2nc3c(cnn3-c3ccc(F)cc3)c(=O)[nH]2)n1.
What is the InChIKey of N-[2-[1-(4-fluorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]-2-nitrobenzamide?
The InChIKey is ISTQFHLFCRJETP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15FN8O4/c1-12-10-18(25-20(32)15-4-2-3-5-17(15)31(34)35)30(28-12)22-26-19-16(21(33)27-22)11-24-29(19)14-8-6-13(23)7-9-14/h2-11H,1H3,(H,25,32)(H,26,27,33).
What are the key properties of N-[2-[1-(4-fluorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]-2-nitrobenzamide?
N-[2-[1-(4-fluorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]-2-nitrobenzamide has a molecular weight of 474.41 g/mol, XLogP of 2.90, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[1-(4-fluorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]-2-nitrobenzamide is sourced from PubChem (CID 136604264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).