2,4-dichloro-N-[2-[5-[(4-nitrophenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]benzamide

C21H16Cl2N6O4 — CID 42391722

IUPAC2,4-dichloro-N-[2-[5-[(4-nitrophenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]benzamide
SMILESO=C(NCCn1ncc2c(=O)n(Cc3ccc([N+](=O)[O-])cc3)cnc21)c1ccc(Cl)cc1Cl
InChIInChI=1S/C21H16Cl2N6O4/c22-14-3-6-16(18(23)9-14)20(30)24-7-8-28-19-17(10-26-28)21(31)27(12-25-19)11-13-1-4-15(5-2-13)29(32)33/h1-6,9-10,12H,7-8,11H2,(H,24,30)
InChIKeyADLLYXPLXXESAZ-UHFFFAOYSA-N
MW487.30 g/mol
LogP3.29
Rot. Bonds7

About 2,4-dichloro-N-[2-[5-[(4-nitrophenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]benzamide

2,4-dichloro-N-[2-[5-[(4-nitrophenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]benzamide (PubChem CID 42391722) has the molecular formula C21H16Cl2N6O4 and a molecular weight of 487.30 g/mol. Its IUPAC name is 2,4-dichloro-N-[2-[5-[(4-nitrophenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]benzamide.

Molecular Properties

Compound Name2,4-dichloro-N-[2-[5-[(4-nitrophenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]benzamide
PubChem CID42391722
Molecular FormulaC21H16Cl2N6O4
Molecular Weight487.30 g/mol
Exact Mass486.06
IUPAC Name2,4-dichloro-N-[2-[5-[(4-nitrophenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]benzamide
SMILESO=C(NCCn1ncc2c(=O)n(Cc3ccc([N+](=O)[O-])cc3)cnc21)c1ccc(Cl)cc1Cl
InChIInChI=1S/C21H16Cl2N6O4/c22-14-3-6-16(18(23)9-14)20(30)24-7-8-28-19-17(10-26-28)21(31)27(12-25-19)11-13-1-4-15(5-2-13)29(32)33/h1-6,9-10,12H,7-8,11H2,(H,24,30)
InChIKeyADLLYXPLXXESAZ-UHFFFAOYSA-N
XLogP3.29
TPSA124.95 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.30
LogP ≤ 53.29
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

2,4-dichloro-N-[2-[5-[(4-fluorophenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]benzamide
CID 42391446
5-chloro-N-[2-[5-[(3-chlorophenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]-2-nitrobenzamide
CID 42391179
4-nitro-N-[2-[5-[(3-nitrophenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]benzamide
CID 42391597
N-[2-[5-[(3-chlorophenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]-2-nitrobenzamide
CID 42391174
N-[2-[5-[(4-nitrophenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]cyclopropanecarboxamide
CID 42391678
2-chloro-N-[2-[5-[(2-methylphenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]-5-nitrobenzamide
CID 42391864
2-(4-chlorophenoxy)-2-methyl-N-[2-[5-[(4-nitrophenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]propanamide
CID 42391749
2-(3,4-dimethoxyphenyl)-N-[2-[5-[(4-nitrophenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]acetamide
CID 42391764
5-chloro-N-[2-[5-[(2-methylphenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]-2-nitrobenzamide
CID 42391863
2-cyclopentyl-N-[2-[5-[(4-nitrophenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]acetamide
CID 42391683
N-[2-[5-[(4-chlorophenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]benzamide
CID 41232246
2,4-difluoro-N-[2-[5-[(4-methylphenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]benzamide
CID 40908525

Frequently Asked Questions

What is the IUPAC name of 2,4-dichloro-N-[2-[5-[(4-nitrophenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]benzamide?
The IUPAC name of 2,4-dichloro-N-[2-[5-[(4-nitrophenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]benzamide (CID 42391722) is 2,4-dichloro-N-[2-[5-[(4-nitrophenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]benzamide.
What is the SMILES notation for 2,4-dichloro-N-[2-[5-[(4-nitrophenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]benzamide?
The canonical SMILES for 2,4-dichloro-N-[2-[5-[(4-nitrophenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]benzamide is O=C(NCCn1ncc2c(=O)n(Cc3ccc([N+](=O)[O-])cc3)cnc21)c1ccc(Cl)cc1Cl.
What is the InChIKey of 2,4-dichloro-N-[2-[5-[(4-nitrophenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]benzamide?
The InChIKey is ADLLYXPLXXESAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16Cl2N6O4/c22-14-3-6-16(18(23)9-14)20(30)24-7-8-28-19-17(10-26-28)21(31)27(12-25-19)11-13-1-4-15(5-2-13)29(32)33/h1-6,9-10,12H,7-8,11H2,(H,24,30).
What are the key properties of 2,4-dichloro-N-[2-[5-[(4-nitrophenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]benzamide?
2,4-dichloro-N-[2-[5-[(4-nitrophenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]benzamide has a molecular weight of 487.30 g/mol, XLogP of 3.29, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dichloro-N-[2-[5-[(4-nitrophenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]benzamide is sourced from PubChem (CID 42391722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).