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

C21H24N6O4 — CID 42391549

IUPACN-[2-[5-[(3-nitrophenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]cyclohexanecarboxamide
SMILESO=C(NCCn1ncc2c(=O)n(Cc3cccc([N+](=O)[O-])c3)cnc21)C1CCCCC1
InChIInChI=1S/C21H24N6O4/c28-20(16-6-2-1-3-7-16)22-9-10-26-19-18(12-24-26)21(29)25(14-23-19)13-15-5-4-8-17(11-15)27(30)31/h4-5,8,11-12,14,16H,1-3,6-7,9-10,13H2,(H,22,28)
InChIKeyWKLIKIZPSSQGRI-UHFFFAOYSA-N
MW424.46 g/mol
LogP2.25
Rot. Bonds7

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

N-[2-[5-[(3-nitrophenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]cyclohexanecarboxamide (PubChem CID 42391549) has the molecular formula C21H24N6O4 and a molecular weight of 424.46 g/mol. Its IUPAC name is N-[2-[5-[(3-nitrophenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]cyclohexanecarboxamide.

Molecular Properties

Compound NameN-[2-[5-[(3-nitrophenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]cyclohexanecarboxamide
PubChem CID42391549
Molecular FormulaC21H24N6O4
Molecular Weight424.46 g/mol
Exact Mass424.19
IUPAC NameN-[2-[5-[(3-nitrophenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]cyclohexanecarboxamide
SMILESO=C(NCCn1ncc2c(=O)n(Cc3cccc([N+](=O)[O-])c3)cnc21)C1CCCCC1
InChIInChI=1S/C21H24N6O4/c28-20(16-6-2-1-3-7-16)22-9-10-26-19-18(12-24-26)21(29)25(14-23-19)13-15-5-4-8-17(11-15)27(30)31/h4-5,8,11-12,14,16H,1-3,6-7,9-10,13H2,(H,22,28)
InChIKeyWKLIKIZPSSQGRI-UHFFFAOYSA-N
XLogP2.25
TPSA124.95 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.46
LogP ≤ 52.25
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-[2-[5-[(4-nitrophenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]cyclopropanecarboxamide
CID 42391678
4-nitro-N-[2-[5-[(3-nitrophenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]benzamide
CID 42391597
N-[2-[5-[(3-fluorophenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]cyclopropanecarboxamide
CID 40908753
N-[2-[5-[(4-chlorophenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]cyclohexanecarboxamide
CID 41232209
2-ethyl-N-[2-[5-[(3-nitrophenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]butanamide
CID 42391545
N-[2-(5-benzyl-4-oxopyrazolo[5,4-d]pyrimidin-1-yl)ethyl]cyclopropanecarboxamide
CID 41231661
2-cyclopentyl-N-[2-[5-[(4-nitrophenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]acetamide
CID 42391683
2-(3-methylphenoxy)-N-[2-[5-[(3-nitrophenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]acetamide
CID 42391625
4-butyl-N-[2-[4-oxo-5-[[3-(trifluoromethyl)phenyl]methyl]pyrazolo[5,4-d]pyrimidin-1-yl]ethyl]cyclohexane-1-carboxamide
CID 40908543
5-chloro-N-[2-[5-[(3-chlorophenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]-2-nitrobenzamide
CID 42391179
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

Frequently Asked Questions

What is the IUPAC name of N-[2-[5-[(3-nitrophenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]cyclohexanecarboxamide?
The IUPAC name of N-[2-[5-[(3-nitrophenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]cyclohexanecarboxamide (CID 42391549) is N-[2-[5-[(3-nitrophenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]cyclohexanecarboxamide.
What is the SMILES notation for N-[2-[5-[(3-nitrophenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]cyclohexanecarboxamide?
The canonical SMILES for N-[2-[5-[(3-nitrophenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]cyclohexanecarboxamide is O=C(NCCn1ncc2c(=O)n(Cc3cccc([N+](=O)[O-])c3)cnc21)C1CCCCC1.
What is the InChIKey of N-[2-[5-[(3-nitrophenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]cyclohexanecarboxamide?
The InChIKey is WKLIKIZPSSQGRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N6O4/c28-20(16-6-2-1-3-7-16)22-9-10-26-19-18(12-24-26)21(29)25(14-23-19)13-15-5-4-8-17(11-15)27(30)31/h4-5,8,11-12,14,16H,1-3,6-7,9-10,13H2,(H,22,28).
What are the key properties of N-[2-[5-[(3-nitrophenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]cyclohexanecarboxamide?
N-[2-[5-[(3-nitrophenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]cyclohexanecarboxamide has a molecular weight of 424.46 g/mol, XLogP of 2.25, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[5-[(3-nitrophenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]cyclohexanecarboxamide is sourced from PubChem (CID 42391549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).