[4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]-[5-(4-nitrophenyl)furan-2-yl]methanone

C21H19N7O4 — CID 16961658

About [4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]-[5-(4-nitrophenyl)furan-2-yl]methanone

[4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]-[5-(4-nitrophenyl)furan-2-yl]methanone (PubChem CID 16961658) has the molecular formula C21H19N7O4 and a molecular weight of 433.43 g/mol. Its IUPAC name is [4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]-[5-(4-nitrophenyl)furan-2-yl]methanone.

Molecular Properties

• Compound Name: [4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]-[5-(4-nitrophenyl)furan-2-yl]methanone
• PubChem CID: 16961658
• Molecular Formula: C21H19N7O4
• Molecular Weight: 433.43 g/mol
• Exact Mass: 433.15
• IUPAC Name: [4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]-[5-(4-nitrophenyl)furan-2-yl]methanone
• SMILES: Cn1ncc2c(N3CCN(C(=O)c4ccc(-c5ccc([N+](=O)[O-])cc5)o4)CC3)ncnc21
• InChI: InChI=1S/C21H19N7O4/c1-25-19-16(12-24-25)20(23-13-22-19)26-8-10-27(11-9-26)21(29)18-7-6-17(32-18)14-2-4-15(5-3-14)28(30)31/h2-7,12-13H,8-11H2,1H3
• InChIKey: SLGXECZTQQPUBA-UHFFFAOYSA-N
• XLogP: 2.49
• TPSA: 123.43 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	433.43
LogP ≤ 5	2.49
H-Bond Donors ≤ 5	0
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 [4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]-[5-(4-nitrophenyl)furan-2-yl]methanone?

The IUPAC name of [4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]-[5-(4-nitrophenyl)furan-2-yl]methanone (CID 16961658) is [4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]-[5-(4-nitrophenyl)furan-2-yl]methanone.

What is the SMILES notation for [4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]-[5-(4-nitrophenyl)furan-2-yl]methanone?

The canonical SMILES for [4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]-[5-(4-nitrophenyl)furan-2-yl]methanone is Cn1ncc2c(N3CCN(C(=O)c4ccc(-c5ccc([N+](=O)[O-])cc5)o4)CC3)ncnc21.

What is the InChIKey of [4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]-[5-(4-nitrophenyl)furan-2-yl]methanone?

The InChIKey is SLGXECZTQQPUBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N7O4/c1-25-19-16(12-24-25)20(23-13-22-19)26-8-10-27(11-9-26)21(29)18-7-6-17(32-18)14-2-4-15(5-3-14)28(30)31/h2-7,12-13H,8-11H2,1H3.

What are the key properties of [4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]-[5-(4-nitrophenyl)furan-2-yl]methanone?

[4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]-[5-(4-nitrophenyl)furan-2-yl]methanone has a molecular weight of 433.43 g/mol, XLogP of 2.49, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]-[5-(4-nitrophenyl)furan-2-yl]methanone is sourced from PubChem (CID 16961658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).