4-nitro-N-[2-[5-[(3-nitrophenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]benzamide

C21H17N7O6 — CID 42391597

IUPAC4-nitro-N-[2-[5-[(3-nitrophenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]benzamide
SMILESO=C(NCCn1ncc2c(=O)n(Cc3cccc([N+](=O)[O-])c3)cnc21)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C21H17N7O6/c29-20(15-4-6-16(7-5-15)27(31)32)22-8-9-26-19-18(11-24-26)21(30)25(13-23-19)12-14-2-1-3-17(10-14)28(33)34/h1-7,10-11,13H,8-9,12H2,(H,22,29)
InChIKeyYQSCJLCUPIISSS-UHFFFAOYSA-N
MW463.41 g/mol
LogP1.89
Rot. Bonds8

About 4-nitro-N-[2-[5-[(3-nitrophenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]benzamide

4-nitro-N-[2-[5-[(3-nitrophenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]benzamide (PubChem CID 42391597) has the molecular formula C21H17N7O6 and a molecular weight of 463.41 g/mol. Its IUPAC name is 4-nitro-N-[2-[5-[(3-nitrophenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]benzamide.

Molecular Properties

Compound Name4-nitro-N-[2-[5-[(3-nitrophenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]benzamide
PubChem CID42391597
Molecular FormulaC21H17N7O6
Molecular Weight463.41 g/mol
Exact Mass463.12
IUPAC Name4-nitro-N-[2-[5-[(3-nitrophenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]benzamide
SMILESO=C(NCCn1ncc2c(=O)n(Cc3cccc([N+](=O)[O-])c3)cnc21)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C21H17N7O6/c29-20(15-4-6-16(7-5-15)27(31)32)22-8-9-26-19-18(11-24-26)21(30)25(13-23-19)12-14-2-1-3-17(10-14)28(33)34/h1-7,10-11,13H,8-9,12H2,(H,22,29)
InChIKeyYQSCJLCUPIISSS-UHFFFAOYSA-N
XLogP1.89
TPSA168.09 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.41
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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-ethyl-N-[2-[5-[(3-nitrophenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]butanamide
CID 42391545
N-[2-[5-[(3-nitrophenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]cyclohexanecarboxamide
CID 42391549
4-methyl-N-[2-[5-[(3-methylphenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]benzamide
CID 42391959
2,4-dichloro-N-[2-[5-[(4-nitrophenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]benzamide
CID 42391722
2-(3-methylphenoxy)-N-[2-[5-[(3-nitrophenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]acetamide
CID 42391625
N-[2-[5-[(3-chlorophenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]-4-methoxybenzamide
CID 42391147
3,5-dimethyl-N-[2-[5-[(3-methylphenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]benzamide
CID 42391960
N-[2-[5-[(3-chlorophenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]-2-nitrobenzamide
CID 42391174
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-[(3-chlorophenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]-2-nitrobenzamide
CID 42391179
N-[2-(5-benzyl-4-oxopyrazolo[5,4-d]pyrimidin-1-yl)ethyl]-2-methyl-3-nitrobenzamide
CID 41231826
N-[2-[5-[(4-nitrophenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]cyclopropanecarboxamide
CID 42391678

Frequently Asked Questions

What is the IUPAC name of 4-nitro-N-[2-[5-[(3-nitrophenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]benzamide?
The IUPAC name of 4-nitro-N-[2-[5-[(3-nitrophenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]benzamide (CID 42391597) is 4-nitro-N-[2-[5-[(3-nitrophenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]benzamide.
What is the SMILES notation for 4-nitro-N-[2-[5-[(3-nitrophenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]benzamide?
The canonical SMILES for 4-nitro-N-[2-[5-[(3-nitrophenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]benzamide is O=C(NCCn1ncc2c(=O)n(Cc3cccc([N+](=O)[O-])c3)cnc21)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 4-nitro-N-[2-[5-[(3-nitrophenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]benzamide?
The InChIKey is YQSCJLCUPIISSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N7O6/c29-20(15-4-6-16(7-5-15)27(31)32)22-8-9-26-19-18(11-24-26)21(30)25(13-23-19)12-14-2-1-3-17(10-14)28(33)34/h1-7,10-11,13H,8-9,12H2,(H,22,29).
What are the key properties of 4-nitro-N-[2-[5-[(3-nitrophenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]benzamide?
4-nitro-N-[2-[5-[(3-nitrophenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]benzamide has a molecular weight of 463.41 g/mol, XLogP of 1.89, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-nitro-N-[2-[5-[(3-nitrophenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]benzamide is sourced from PubChem (CID 42391597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).