4-chloro-3-nitro-N-(4-oxo-1-phenylpyrazolo[5,4-d]pyrimidin-5-yl)benzamide

C18H11ClN6O4 — CID 16804109

IUPAC4-chloro-3-nitro-N-(4-oxo-1-phenylpyrazolo[5,4-d]pyrimidin-5-yl)benzamide
SMILESO=C(Nn1cnc2c(cnn2-c2ccccc2)c1=O)c1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C18H11ClN6O4/c19-14-7-6-11(8-15(14)25(28)29)17(26)22-23-10-20-16-13(18(23)27)9-21-24(16)12-4-2-1-3-5-12/h1-10H,(H,22,26)
InChIKeyPZBVQJLQMNRBLY-UHFFFAOYSA-N
MW410.78 g/mol
LogP2.53
Rot. Bonds4

About 4-chloro-3-nitro-N-(4-oxo-1-phenylpyrazolo[5,4-d]pyrimidin-5-yl)benzamide

4-chloro-3-nitro-N-(4-oxo-1-phenylpyrazolo[5,4-d]pyrimidin-5-yl)benzamide (PubChem CID 16804109) has the molecular formula C18H11ClN6O4 and a molecular weight of 410.78 g/mol. Its IUPAC name is 4-chloro-3-nitro-N-(4-oxo-1-phenylpyrazolo[5,4-d]pyrimidin-5-yl)benzamide.

Molecular Properties

Compound Name4-chloro-3-nitro-N-(4-oxo-1-phenylpyrazolo[5,4-d]pyrimidin-5-yl)benzamide
PubChem CID16804109
Molecular FormulaC18H11ClN6O4
Molecular Weight410.78 g/mol
Exact Mass410.05
IUPAC Name4-chloro-3-nitro-N-(4-oxo-1-phenylpyrazolo[5,4-d]pyrimidin-5-yl)benzamide
SMILESO=C(Nn1cnc2c(cnn2-c2ccccc2)c1=O)c1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C18H11ClN6O4/c19-14-7-6-11(8-15(14)25(28)29)17(26)22-23-10-20-16-13(18(23)27)9-21-24(16)12-4-2-1-3-5-12/h1-10H,(H,22,26)
InChIKeyPZBVQJLQMNRBLY-UHFFFAOYSA-N
XLogP2.53
TPSA124.95 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.78
LogP ≤ 52.53
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

4-fluoro-N-(4-oxo-1-phenylpyrazolo[5,4-d]pyrimidin-5-yl)benzamide
CID 16804090
2-chloro-N-[1-(4-methylphenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]-5-nitrobenzamide
CID 16804179
N-[1-(4-fluorophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]benzamide
CID 16811190
2-chloro-6-fluoro-N-(4-oxo-1-phenylpyrazolo[5,4-d]pyrimidin-5-yl)benzamide
CID 16804100
2,4-dichloro-N-[1-(3-chlorophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]benzamide
CID 16811162
2,5-dichloro-N-[1-(4-methylphenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]benzamide
CID 16804171
5-bromo-N-(4-oxo-1-phenylpyrazolo[5,4-d]pyrimidin-5-yl)furan-2-carboxamide
CID 16804132
N-[1-(3-chlorophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]-3-phenylprop-2-enamide
CID 71962451
N-[1-(3-chlorophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]-2-(4-phenylphenyl)acetamide
CID 16811184
2-chloro-6-fluoro-N-[1-(4-methylphenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]benzamide
CID 16804172
4-chloro-N-[2-[5-[(2-methylphenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]-3-nitrobenzamide
CID 42391865
N-[1-(4-fluorophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]naphthalene-1-carboxamide
CID 16811207

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-nitro-N-(4-oxo-1-phenylpyrazolo[5,4-d]pyrimidin-5-yl)benzamide?
The IUPAC name of 4-chloro-3-nitro-N-(4-oxo-1-phenylpyrazolo[5,4-d]pyrimidin-5-yl)benzamide (CID 16804109) is 4-chloro-3-nitro-N-(4-oxo-1-phenylpyrazolo[5,4-d]pyrimidin-5-yl)benzamide.
What is the SMILES notation for 4-chloro-3-nitro-N-(4-oxo-1-phenylpyrazolo[5,4-d]pyrimidin-5-yl)benzamide?
The canonical SMILES for 4-chloro-3-nitro-N-(4-oxo-1-phenylpyrazolo[5,4-d]pyrimidin-5-yl)benzamide is O=C(Nn1cnc2c(cnn2-c2ccccc2)c1=O)c1ccc(Cl)c([N+](=O)[O-])c1.
What is the InChIKey of 4-chloro-3-nitro-N-(4-oxo-1-phenylpyrazolo[5,4-d]pyrimidin-5-yl)benzamide?
The InChIKey is PZBVQJLQMNRBLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11ClN6O4/c19-14-7-6-11(8-15(14)25(28)29)17(26)22-23-10-20-16-13(18(23)27)9-21-24(16)12-4-2-1-3-5-12/h1-10H,(H,22,26).
What are the key properties of 4-chloro-3-nitro-N-(4-oxo-1-phenylpyrazolo[5,4-d]pyrimidin-5-yl)benzamide?
4-chloro-3-nitro-N-(4-oxo-1-phenylpyrazolo[5,4-d]pyrimidin-5-yl)benzamide has a molecular weight of 410.78 g/mol, XLogP of 2.53, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-nitro-N-(4-oxo-1-phenylpyrazolo[5,4-d]pyrimidin-5-yl)benzamide is sourced from PubChem (CID 16804109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).