2-(1-tert-butyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)-N-(3-nitrophenyl)acetamide

C17H18N6O4 — CID 7118729

IUPAC2-(1-tert-butyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)-N-(3-nitrophenyl)acetamide
SMILESCC(C)(C)n1ncc2c(=O)n(CC(=O)Nc3cccc([N+](=O)[O-])c3)cnc21
InChIInChI=1S/C17H18N6O4/c1-17(2,3)22-15-13(8-19-22)16(25)21(10-18-15)9-14(24)20-11-5-4-6-12(7-11)23(26)27/h4-8,10H,9H2,1-3H3,(H,20,24)
InChIKeyGFTOUENEZHDALN-UHFFFAOYSA-N
MW370.37 g/mol
LogP1.89
Rot. Bonds4

About 2-(1-tert-butyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)-N-(3-nitrophenyl)acetamide

2-(1-tert-butyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)-N-(3-nitrophenyl)acetamide (PubChem CID 7118729) has the molecular formula C17H18N6O4 and a molecular weight of 370.37 g/mol. Its IUPAC name is 2-(1-tert-butyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)-N-(3-nitrophenyl)acetamide.

Molecular Properties

Compound Name2-(1-tert-butyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)-N-(3-nitrophenyl)acetamide
PubChem CID7118729
Molecular FormulaC17H18N6O4
Molecular Weight370.37 g/mol
Exact Mass370.14
IUPAC Name2-(1-tert-butyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)-N-(3-nitrophenyl)acetamide
SMILESCC(C)(C)n1ncc2c(=O)n(CC(=O)Nc3cccc([N+](=O)[O-])c3)cnc21
InChIInChI=1S/C17H18N6O4/c1-17(2,3)22-15-13(8-19-22)16(25)21(10-18-15)9-14(24)20-11-5-4-6-12(7-11)23(26)27/h4-8,10H,9H2,1-3H3,(H,20,24)
InChIKeyGFTOUENEZHDALN-UHFFFAOYSA-N
XLogP1.89
TPSA124.95 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.37
LogP ≤ 51.89
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-[1-(3,4-dimethylphenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]-N-(3-nitrophenyl)acetamide
CID 16798531
2-(1-tert-butyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)-N-(4-chlorophenyl)acetamide
CID 3245361
2-(1-tert-butyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)-N-(4-ethylphenyl)acetamide
CID 7118703
N-(1,3-benzodioxol-5-yl)-2-(1-tert-butyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)acetamide
CID 3237029
2-(6-chloro-4-oxoquinazolin-3-yl)-N-(3-nitrophenyl)acetamide
CID 9355985
N-(3-fluorophenyl)-2-[1-(2-nitrophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]acetamide
CID 46426266
3-(1-tert-butyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)-N-(3-methoxyphenyl)propanamide
CID 16882022
2-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)-N-(3-methylphenyl)acetamide
CID 22423881
N-(3-methoxyphenyl)-2-[1-(2-nitrophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]acetamide
CID 46426301
2-(1-tert-butyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)-N-(5,6,7,8-tetrahydronaphthalen-1-yl)acetamide
CID 167977127
2-(6-nitro-4-oxoquinazolin-3-yl)-N-(3-propan-2-ylphenyl)acetamide
CID 51286316
ethyl 2-[[2-(1-tert-butyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)acetyl]amino]benzoate
CID 3243625

Frequently Asked Questions

What is the IUPAC name of 2-(1-tert-butyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)-N-(3-nitrophenyl)acetamide?
The IUPAC name of 2-(1-tert-butyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)-N-(3-nitrophenyl)acetamide (CID 7118729) is 2-(1-tert-butyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)-N-(3-nitrophenyl)acetamide.
What is the SMILES notation for 2-(1-tert-butyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)-N-(3-nitrophenyl)acetamide?
The canonical SMILES for 2-(1-tert-butyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)-N-(3-nitrophenyl)acetamide is CC(C)(C)n1ncc2c(=O)n(CC(=O)Nc3cccc([N+](=O)[O-])c3)cnc21.
What is the InChIKey of 2-(1-tert-butyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)-N-(3-nitrophenyl)acetamide?
The InChIKey is GFTOUENEZHDALN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N6O4/c1-17(2,3)22-15-13(8-19-22)16(25)21(10-18-15)9-14(24)20-11-5-4-6-12(7-11)23(26)27/h4-8,10H,9H2,1-3H3,(H,20,24).
What are the key properties of 2-(1-tert-butyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)-N-(3-nitrophenyl)acetamide?
2-(1-tert-butyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)-N-(3-nitrophenyl)acetamide has a molecular weight of 370.37 g/mol, XLogP of 1.89, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-tert-butyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)-N-(3-nitrophenyl)acetamide is sourced from PubChem (CID 7118729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).