N-[3-(4-chlorophenoxy)-5-nitrophenyl]-2-(4-cyclopropyl-3-methylpyrazolo[3,4-b]pyridin-1-yl)acetamide

C24H20ClN5O4 — CID 19487340

About N-[3-(4-chlorophenoxy)-5-nitrophenyl]-2-(4-cyclopropyl-3-methylpyrazolo[3,4-b]pyridin-1-yl)acetamide

N-[3-(4-chlorophenoxy)-5-nitrophenyl]-2-(4-cyclopropyl-3-methylpyrazolo[3,4-b]pyridin-1-yl)acetamide (PubChem CID 19487340) has the molecular formula C24H20ClN5O4 and a molecular weight of 477.91 g/mol. Its IUPAC name is N-[3-(4-chlorophenoxy)-5-nitrophenyl]-2-(4-cyclopropyl-3-methylpyrazolo[3,4-b]pyridin-1-yl)acetamide.

Molecular Properties

• Compound Name: N-[3-(4-chlorophenoxy)-5-nitrophenyl]-2-(4-cyclopropyl-3-methylpyrazolo[3,4-b]pyridin-1-yl)acetamide
• PubChem CID: 19487340
• Molecular Formula: C24H20ClN5O4
• Molecular Weight: 477.91 g/mol
• Exact Mass: 477.12
• IUPAC Name: N-[3-(4-chlorophenoxy)-5-nitrophenyl]-2-(4-cyclopropyl-3-methylpyrazolo[3,4-b]pyridin-1-yl)acetamide
• SMILES: Cc1nn(CC(=O)Nc2cc(Oc3ccc(Cl)cc3)cc([N+](=O)[O-])c2)c2nccc(C3CC3)c12
• InChI: InChI=1S/C24H20ClN5O4/c1-14-23-21(15-2-3-15)8-9-26-24(23)29(28-14)13-22(31)27-17-10-18(30(32)33)12-20(11-17)34-19-6-4-16(25)5-7-19/h4-12,15H,2-3,13H2,1H3,(H,27,31)
• InChIKey: IXMSJTDGMILZPH-UHFFFAOYSA-N
• XLogP: 5.61
• TPSA: 112.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	477.91
LogP ≤ 5	5.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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-[3-(4-chlorophenoxy)-5-nitrophenyl]-2-(4-cyclopropyl-3-methylpyrazolo[3,4-b]pyridin-1-yl)acetamide?

The IUPAC name of N-[3-(4-chlorophenoxy)-5-nitrophenyl]-2-(4-cyclopropyl-3-methylpyrazolo[3,4-b]pyridin-1-yl)acetamide (CID 19487340) is N-[3-(4-chlorophenoxy)-5-nitrophenyl]-2-(4-cyclopropyl-3-methylpyrazolo[3,4-b]pyridin-1-yl)acetamide.

What is the SMILES notation for N-[3-(4-chlorophenoxy)-5-nitrophenyl]-2-(4-cyclopropyl-3-methylpyrazolo[3,4-b]pyridin-1-yl)acetamide?

The canonical SMILES for N-[3-(4-chlorophenoxy)-5-nitrophenyl]-2-(4-cyclopropyl-3-methylpyrazolo[3,4-b]pyridin-1-yl)acetamide is Cc1nn(CC(=O)Nc2cc(Oc3ccc(Cl)cc3)cc([N+](=O)[O-])c2)c2nccc(C3CC3)c12.

What is the InChIKey of N-[3-(4-chlorophenoxy)-5-nitrophenyl]-2-(4-cyclopropyl-3-methylpyrazolo[3,4-b]pyridin-1-yl)acetamide?

The InChIKey is IXMSJTDGMILZPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20ClN5O4/c1-14-23-21(15-2-3-15)8-9-26-24(23)29(28-14)13-22(31)27-17-10-18(30(32)33)12-20(11-17)34-19-6-4-16(25)5-7-19/h4-12,15H,2-3,13H2,1H3,(H,27,31).

What are the key properties of N-[3-(4-chlorophenoxy)-5-nitrophenyl]-2-(4-cyclopropyl-3-methylpyrazolo[3,4-b]pyridin-1-yl)acetamide?

N-[3-(4-chlorophenoxy)-5-nitrophenyl]-2-(4-cyclopropyl-3-methylpyrazolo[3,4-b]pyridin-1-yl)acetamide has a molecular weight of 477.91 g/mol, XLogP of 5.61, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(4-chlorophenoxy)-5-nitrophenyl]-2-(4-cyclopropyl-3-methylpyrazolo[3,4-b]pyridin-1-yl)acetamide is sourced from PubChem (CID 19487340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).