N-[3-(4-chloro-3-methylphenoxy)-5-nitrophenyl]-2-(3-methyl-4-thiophen-2-ylpyrazolo[3,4-b]pyridin-1-yl)acetamide

C26H20ClN5O4S — CID 19470086

About N-[3-(4-chloro-3-methylphenoxy)-5-nitrophenyl]-2-(3-methyl-4-thiophen-2-ylpyrazolo[3,4-b]pyridin-1-yl)acetamide

N-[3-(4-chloro-3-methylphenoxy)-5-nitrophenyl]-2-(3-methyl-4-thiophen-2-ylpyrazolo[3,4-b]pyridin-1-yl)acetamide (PubChem CID 19470086) has the molecular formula C26H20ClN5O4S and a molecular weight of 534.00 g/mol. Its IUPAC name is N-[3-(4-chloro-3-methylphenoxy)-5-nitrophenyl]-2-(3-methyl-4-thiophen-2-ylpyrazolo[3,4-b]pyridin-1-yl)acetamide.

Molecular Properties

• Compound Name: N-[3-(4-chloro-3-methylphenoxy)-5-nitrophenyl]-2-(3-methyl-4-thiophen-2-ylpyrazolo[3,4-b]pyridin-1-yl)acetamide
• PubChem CID: 19470086
• Molecular Formula: C26H20ClN5O4S
• Molecular Weight: 534.00 g/mol
• Exact Mass: 533.09
• IUPAC Name: N-[3-(4-chloro-3-methylphenoxy)-5-nitrophenyl]-2-(3-methyl-4-thiophen-2-ylpyrazolo[3,4-b]pyridin-1-yl)acetamide
• SMILES: Cc1cc(Oc2cc(NC(=O)Cn3nc(C)c4c(-c5cccs5)ccnc43)cc([N+](=O)[O-])c2)ccc1Cl
• InChI: InChI=1S/C26H20ClN5O4S/c1-15-10-19(5-6-22(15)27)36-20-12-17(11-18(13-20)32(34)35)29-24(33)14-31-26-25(16(2)30-31)21(7-8-28-26)23-4-3-9-37-23/h3-13H,14H2,1-2H3,(H,29,33)
• InChIKey: RTMJQPRNBGRQDV-UHFFFAOYSA-N
• XLogP: 6.77
• TPSA: 112.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	534.00
LogP ≤ 5	6.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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-chloro-3-methylphenoxy)-5-nitrophenyl]-2-(3-methyl-4-thiophen-2-ylpyrazolo[3,4-b]pyridin-1-yl)acetamide?

The IUPAC name of N-[3-(4-chloro-3-methylphenoxy)-5-nitrophenyl]-2-(3-methyl-4-thiophen-2-ylpyrazolo[3,4-b]pyridin-1-yl)acetamide (CID 19470086) is N-[3-(4-chloro-3-methylphenoxy)-5-nitrophenyl]-2-(3-methyl-4-thiophen-2-ylpyrazolo[3,4-b]pyridin-1-yl)acetamide.

What is the SMILES notation for N-[3-(4-chloro-3-methylphenoxy)-5-nitrophenyl]-2-(3-methyl-4-thiophen-2-ylpyrazolo[3,4-b]pyridin-1-yl)acetamide?

The canonical SMILES for N-[3-(4-chloro-3-methylphenoxy)-5-nitrophenyl]-2-(3-methyl-4-thiophen-2-ylpyrazolo[3,4-b]pyridin-1-yl)acetamide is Cc1cc(Oc2cc(NC(=O)Cn3nc(C)c4c(-c5cccs5)ccnc43)cc([N+](=O)[O-])c2)ccc1Cl.

What is the InChIKey of N-[3-(4-chloro-3-methylphenoxy)-5-nitrophenyl]-2-(3-methyl-4-thiophen-2-ylpyrazolo[3,4-b]pyridin-1-yl)acetamide?

The InChIKey is RTMJQPRNBGRQDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20ClN5O4S/c1-15-10-19(5-6-22(15)27)36-20-12-17(11-18(13-20)32(34)35)29-24(33)14-31-26-25(16(2)30-31)21(7-8-28-26)23-4-3-9-37-23/h3-13H,14H2,1-2H3,(H,29,33).

What are the key properties of N-[3-(4-chloro-3-methylphenoxy)-5-nitrophenyl]-2-(3-methyl-4-thiophen-2-ylpyrazolo[3,4-b]pyridin-1-yl)acetamide?

N-[3-(4-chloro-3-methylphenoxy)-5-nitrophenyl]-2-(3-methyl-4-thiophen-2-ylpyrazolo[3,4-b]pyridin-1-yl)acetamide has a molecular weight of 534.00 g/mol, XLogP of 6.77, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(4-chloro-3-methylphenoxy)-5-nitrophenyl]-2-(3-methyl-4-thiophen-2-ylpyrazolo[3,4-b]pyridin-1-yl)acetamide is sourced from PubChem (CID 19470086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).