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

C22H20N6O4 — CID 41231826

IUPACN-[2-(5-benzyl-4-oxopyrazolo[5,4-d]pyrimidin-1-yl)ethyl]-2-methyl-3-nitrobenzamide
SMILESCc1c(C(=O)NCCn2ncc3c(=O)n(Cc4ccccc4)cnc32)cccc1[N+](=O)[O-]
InChIInChI=1S/C22H20N6O4/c1-15-17(8-5-9-19(15)28(31)32)21(29)23-10-11-27-20-18(12-25-27)22(30)26(14-24-20)13-16-6-3-2-4-7-16/h2-9,12,14H,10-11,13H2,1H3,(H,23,29)
InChIKeyCHGXJRNWGAHFKH-UHFFFAOYSA-N
MW432.44 g/mol
LogP2.29
Rot. Bonds7

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

N-[2-(5-benzyl-4-oxopyrazolo[5,4-d]pyrimidin-1-yl)ethyl]-2-methyl-3-nitrobenzamide (PubChem CID 41231826) has the molecular formula C22H20N6O4 and a molecular weight of 432.44 g/mol. Its IUPAC name is N-[2-(5-benzyl-4-oxopyrazolo[5,4-d]pyrimidin-1-yl)ethyl]-2-methyl-3-nitrobenzamide.

Molecular Properties

Compound NameN-[2-(5-benzyl-4-oxopyrazolo[5,4-d]pyrimidin-1-yl)ethyl]-2-methyl-3-nitrobenzamide
PubChem CID41231826
Molecular FormulaC22H20N6O4
Molecular Weight432.44 g/mol
Exact Mass432.15
IUPAC NameN-[2-(5-benzyl-4-oxopyrazolo[5,4-d]pyrimidin-1-yl)ethyl]-2-methyl-3-nitrobenzamide
SMILESCc1c(C(=O)NCCn2ncc3c(=O)n(Cc4ccccc4)cnc32)cccc1[N+](=O)[O-]
InChIInChI=1S/C22H20N6O4/c1-15-17(8-5-9-19(15)28(31)32)21(29)23-10-11-27-20-18(12-25-27)22(30)26(14-24-20)13-16-6-3-2-4-7-16/h2-9,12,14H,10-11,13H2,1H3,(H,23,29)
InChIKeyCHGXJRNWGAHFKH-UHFFFAOYSA-N
XLogP2.29
TPSA124.95 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.44
LogP ≤ 52.29
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

N-[2-[5-[(4-fluorophenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]-2-methyl-3-nitrobenzamide
CID 42391454
N-[2-[5-[(3-chlorophenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]-2-nitrobenzamide
CID 42391174
5-chloro-N-[2-[5-[(3-chlorophenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]-2-nitrobenzamide
CID 42391179
5-chloro-N-[2-[5-[(2-methylphenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]-2-nitrobenzamide
CID 42391863
4-nitro-N-[2-[5-[(3-nitrophenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]benzamide
CID 42391597
2-ethyl-N-[2-[5-[(3-nitrophenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]butanamide
CID 42391545
N-[2-[5-[(4-fluorophenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]-4-methyl-3-nitrobenzamide
CID 42391455
4-chloro-N-[2-[5-[(2-methylphenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]-3-nitrobenzamide
CID 42391865
N-[2-[5-[(4-bromophenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]naphthalene-1-carboxamide
CID 42391079
2-chloro-N-[2-[5-[(2-methylphenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]-5-nitrobenzamide
CID 42391864
2,4-dichloro-N-[2-[5-[(4-nitrophenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]benzamide
CID 42391722
N-[2-[5-[(3-chlorophenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]-2,3-dimethoxybenzamide
CID 42391154

Frequently Asked Questions

What is the IUPAC name of N-[2-(5-benzyl-4-oxopyrazolo[5,4-d]pyrimidin-1-yl)ethyl]-2-methyl-3-nitrobenzamide?
The IUPAC name of N-[2-(5-benzyl-4-oxopyrazolo[5,4-d]pyrimidin-1-yl)ethyl]-2-methyl-3-nitrobenzamide (CID 41231826) is N-[2-(5-benzyl-4-oxopyrazolo[5,4-d]pyrimidin-1-yl)ethyl]-2-methyl-3-nitrobenzamide.
What is the SMILES notation for N-[2-(5-benzyl-4-oxopyrazolo[5,4-d]pyrimidin-1-yl)ethyl]-2-methyl-3-nitrobenzamide?
The canonical SMILES for N-[2-(5-benzyl-4-oxopyrazolo[5,4-d]pyrimidin-1-yl)ethyl]-2-methyl-3-nitrobenzamide is Cc1c(C(=O)NCCn2ncc3c(=O)n(Cc4ccccc4)cnc32)cccc1[N+](=O)[O-].
What is the InChIKey of N-[2-(5-benzyl-4-oxopyrazolo[5,4-d]pyrimidin-1-yl)ethyl]-2-methyl-3-nitrobenzamide?
The InChIKey is CHGXJRNWGAHFKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N6O4/c1-15-17(8-5-9-19(15)28(31)32)21(29)23-10-11-27-20-18(12-25-27)22(30)26(14-24-20)13-16-6-3-2-4-7-16/h2-9,12,14H,10-11,13H2,1H3,(H,23,29).
What are the key properties of N-[2-(5-benzyl-4-oxopyrazolo[5,4-d]pyrimidin-1-yl)ethyl]-2-methyl-3-nitrobenzamide?
N-[2-(5-benzyl-4-oxopyrazolo[5,4-d]pyrimidin-1-yl)ethyl]-2-methyl-3-nitrobenzamide has a molecular weight of 432.44 g/mol, XLogP of 2.29, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(5-benzyl-4-oxopyrazolo[5,4-d]pyrimidin-1-yl)ethyl]-2-methyl-3-nitrobenzamide is sourced from PubChem (CID 41231826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).