N-(2-methoxy-4-nitrophenyl)-2-[1-(4-methylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylacetamide

C21H18N6O4S — CID 3193783

About N-(2-methoxy-4-nitrophenyl)-2-[1-(4-methylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylacetamide

N-(2-methoxy-4-nitrophenyl)-2-[1-(4-methylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylacetamide (PubChem CID 3193783) has the molecular formula C21H18N6O4S and a molecular weight of 450.48 g/mol. Its IUPAC name is N-(2-methoxy-4-nitrophenyl)-2-[1-(4-methylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylacetamide.

Molecular Properties

• Compound Name: N-(2-methoxy-4-nitrophenyl)-2-[1-(4-methylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylacetamide
• PubChem CID: 3193783
• Molecular Formula: C21H18N6O4S
• Molecular Weight: 450.48 g/mol
• Exact Mass: 450.11
• IUPAC Name: N-(2-methoxy-4-nitrophenyl)-2-[1-(4-methylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylacetamide
• SMILES: COc1cc([N+](=O)[O-])ccc1NC(=O)CSc1ncnc2c1cnn2-c1ccc(C)cc1
• InChI: InChI=1S/C21H18N6O4S/c1-13-3-5-14(6-4-13)26-20-16(10-24-26)21(23-12-22-20)32-11-19(28)25-17-8-7-15(27(29)30)9-18(17)31-2/h3-10,12H,11H2,1-2H3,(H,25,28)
• InChIKey: XPFXXAGXDYEDHY-UHFFFAOYSA-N
• XLogP: 3.77
• TPSA: 125.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	450.48
LogP ≤ 5	3.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(2-methoxy-4-nitrophenyl)-2-[1-(4-methylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylacetamide?

The IUPAC name of N-(2-methoxy-4-nitrophenyl)-2-[1-(4-methylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylacetamide (CID 3193783) is N-(2-methoxy-4-nitrophenyl)-2-[1-(4-methylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylacetamide.

What is the SMILES notation for N-(2-methoxy-4-nitrophenyl)-2-[1-(4-methylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylacetamide?

The canonical SMILES for N-(2-methoxy-4-nitrophenyl)-2-[1-(4-methylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylacetamide is COc1cc([N+](=O)[O-])ccc1NC(=O)CSc1ncnc2c1cnn2-c1ccc(C)cc1.

What is the InChIKey of N-(2-methoxy-4-nitrophenyl)-2-[1-(4-methylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylacetamide?

The InChIKey is XPFXXAGXDYEDHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N6O4S/c1-13-3-5-14(6-4-13)26-20-16(10-24-26)21(23-12-22-20)32-11-19(28)25-17-8-7-15(27(29)30)9-18(17)31-2/h3-10,12H,11H2,1-2H3,(H,25,28).

What are the key properties of N-(2-methoxy-4-nitrophenyl)-2-[1-(4-methylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylacetamide?

N-(2-methoxy-4-nitrophenyl)-2-[1-(4-methylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylacetamide has a molecular weight of 450.48 g/mol, XLogP of 3.77, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-methoxy-4-nitrophenyl)-2-[1-(4-methylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylacetamide is sourced from PubChem (CID 3193783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).