2-bromo-N-[2-[1-(4-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]-5-methylpyrazol-3-yl]benzamide

C22H15BrClN7O — CID 41242026

About 2-bromo-N-[2-[1-(4-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]-5-methylpyrazol-3-yl]benzamide

2-bromo-N-[2-[1-(4-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]-5-methylpyrazol-3-yl]benzamide (PubChem CID 41242026) has the molecular formula C22H15BrClN7O and a molecular weight of 508.77 g/mol. Its IUPAC name is 2-bromo-N-[2-[1-(4-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]-5-methylpyrazol-3-yl]benzamide.

Molecular Properties

• Compound Name: 2-bromo-N-[2-[1-(4-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]-5-methylpyrazol-3-yl]benzamide
• PubChem CID: 41242026
• Molecular Formula: C22H15BrClN7O
• Molecular Weight: 508.77 g/mol
• Exact Mass: 507.02
• IUPAC Name: 2-bromo-N-[2-[1-(4-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]-5-methylpyrazol-3-yl]benzamide
• SMILES: Cc1cc(NC(=O)c2ccccc2Br)n(-c2ncnc3c2cnn3-c2ccc(Cl)cc2)n1
• InChI: InChI=1S/C22H15BrClN7O/c1-13-10-19(28-22(32)16-4-2-3-5-18(16)23)31(29-13)21-17-11-27-30(20(17)25-12-26-21)15-8-6-14(24)7-9-15/h2-12H,1H3,(H,28,32)
• InChIKey: UBFGTUSSDXWXEJ-UHFFFAOYSA-N
• XLogP: 4.98
• TPSA: 90.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.77
LogP ≤ 5	4.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[2-[1-(4-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]-5-methylpyrazol-3-yl]benzamide?

The IUPAC name of 2-bromo-N-[2-[1-(4-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]-5-methylpyrazol-3-yl]benzamide (CID 41242026) is 2-bromo-N-[2-[1-(4-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]-5-methylpyrazol-3-yl]benzamide.

What is the SMILES notation for 2-bromo-N-[2-[1-(4-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]-5-methylpyrazol-3-yl]benzamide?

The canonical SMILES for 2-bromo-N-[2-[1-(4-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]-5-methylpyrazol-3-yl]benzamide is Cc1cc(NC(=O)c2ccccc2Br)n(-c2ncnc3c2cnn3-c2ccc(Cl)cc2)n1.

What is the InChIKey of 2-bromo-N-[2-[1-(4-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]-5-methylpyrazol-3-yl]benzamide?

The InChIKey is UBFGTUSSDXWXEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15BrClN7O/c1-13-10-19(28-22(32)16-4-2-3-5-18(16)23)31(29-13)21-17-11-27-30(20(17)25-12-26-21)15-8-6-14(24)7-9-15/h2-12H,1H3,(H,28,32).

What are the key properties of 2-bromo-N-[2-[1-(4-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]-5-methylpyrazol-3-yl]benzamide?

2-bromo-N-[2-[1-(4-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]-5-methylpyrazol-3-yl]benzamide has a molecular weight of 508.77 g/mol, XLogP of 4.98, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-bromo-N-[2-[1-(4-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]-5-methylpyrazol-3-yl]benzamide is sourced from PubChem (CID 41242026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).