N-[1-[(4-bromophenoxy)methyl]pyrazol-4-yl]-2-(3-methyl-4-phenylpyrazolo[3,4-b]pyridin-1-yl)acetamide

C25H21BrN6O2 — CID 19489357

About N-[1-[(4-bromophenoxy)methyl]pyrazol-4-yl]-2-(3-methyl-4-phenylpyrazolo[3,4-b]pyridin-1-yl)acetamide

N-[1-[(4-bromophenoxy)methyl]pyrazol-4-yl]-2-(3-methyl-4-phenylpyrazolo[3,4-b]pyridin-1-yl)acetamide (PubChem CID 19489357) has the molecular formula C25H21BrN6O2 and a molecular weight of 517.39 g/mol. Its IUPAC name is N-[1-[(4-bromophenoxy)methyl]pyrazol-4-yl]-2-(3-methyl-4-phenylpyrazolo[3,4-b]pyridin-1-yl)acetamide.

Molecular Properties

• Compound Name: N-[1-[(4-bromophenoxy)methyl]pyrazol-4-yl]-2-(3-methyl-4-phenylpyrazolo[3,4-b]pyridin-1-yl)acetamide
• PubChem CID: 19489357
• Molecular Formula: C25H21BrN6O2
• Molecular Weight: 517.39 g/mol
• Exact Mass: 516.09
• IUPAC Name: N-[1-[(4-bromophenoxy)methyl]pyrazol-4-yl]-2-(3-methyl-4-phenylpyrazolo[3,4-b]pyridin-1-yl)acetamide
• SMILES: Cc1nn(CC(=O)Nc2cnn(COc3ccc(Br)cc3)c2)c2nccc(-c3ccccc3)c12
• InChI: InChI=1S/C25H21BrN6O2/c1-17-24-22(18-5-3-2-4-6-18)11-12-27-25(24)32(30-17)15-23(33)29-20-13-28-31(14-20)16-34-21-9-7-19(26)8-10-21/h2-14H,15-16H2,1H3,(H,29,33)
• InChIKey: AWNNKXJXCGBDRG-UHFFFAOYSA-N
• XLogP: 5.04
• TPSA: 86.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	517.39
LogP ≤ 5	5.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[1-[(4-bromophenoxy)methyl]pyrazol-4-yl]-2-(3-methyl-4-phenylpyrazolo[3,4-b]pyridin-1-yl)acetamide?

The IUPAC name of N-[1-[(4-bromophenoxy)methyl]pyrazol-4-yl]-2-(3-methyl-4-phenylpyrazolo[3,4-b]pyridin-1-yl)acetamide (CID 19489357) is N-[1-[(4-bromophenoxy)methyl]pyrazol-4-yl]-2-(3-methyl-4-phenylpyrazolo[3,4-b]pyridin-1-yl)acetamide.

What is the SMILES notation for N-[1-[(4-bromophenoxy)methyl]pyrazol-4-yl]-2-(3-methyl-4-phenylpyrazolo[3,4-b]pyridin-1-yl)acetamide?

The canonical SMILES for N-[1-[(4-bromophenoxy)methyl]pyrazol-4-yl]-2-(3-methyl-4-phenylpyrazolo[3,4-b]pyridin-1-yl)acetamide is Cc1nn(CC(=O)Nc2cnn(COc3ccc(Br)cc3)c2)c2nccc(-c3ccccc3)c12.

What is the InChIKey of N-[1-[(4-bromophenoxy)methyl]pyrazol-4-yl]-2-(3-methyl-4-phenylpyrazolo[3,4-b]pyridin-1-yl)acetamide?

The InChIKey is AWNNKXJXCGBDRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21BrN6O2/c1-17-24-22(18-5-3-2-4-6-18)11-12-27-25(24)32(30-17)15-23(33)29-20-13-28-31(14-20)16-34-21-9-7-19(26)8-10-21/h2-14H,15-16H2,1H3,(H,29,33).

What are the key properties of N-[1-[(4-bromophenoxy)methyl]pyrazol-4-yl]-2-(3-methyl-4-phenylpyrazolo[3,4-b]pyridin-1-yl)acetamide?

N-[1-[(4-bromophenoxy)methyl]pyrazol-4-yl]-2-(3-methyl-4-phenylpyrazolo[3,4-b]pyridin-1-yl)acetamide has a molecular weight of 517.39 g/mol, XLogP of 5.04, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[(4-bromophenoxy)methyl]pyrazol-4-yl]-2-(3-methyl-4-phenylpyrazolo[3,4-b]pyridin-1-yl)acetamide is sourced from PubChem (CID 19489357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).