5-bromo-2-chloro-N-[5-methyl-2-(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)pyrazol-3-yl]benzamide

C22H15BrClN7O2 — CID 136603913

About 5-bromo-2-chloro-N-[5-methyl-2-(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)pyrazol-3-yl]benzamide

5-bromo-2-chloro-N-[5-methyl-2-(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)pyrazol-3-yl]benzamide (PubChem CID 136603913) has the molecular formula C22H15BrClN7O2 and a molecular weight of 524.77 g/mol. Its IUPAC name is 5-bromo-2-chloro-N-[5-methyl-2-(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)pyrazol-3-yl]benzamide.

Molecular Properties

• Compound Name: 5-bromo-2-chloro-N-[5-methyl-2-(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)pyrazol-3-yl]benzamide
• PubChem CID: 136603913
• Molecular Formula: C22H15BrClN7O2
• Molecular Weight: 524.77 g/mol
• Exact Mass: 523.02
• IUPAC Name: 5-bromo-2-chloro-N-[5-methyl-2-(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)pyrazol-3-yl]benzamide
• SMILES: Cc1cc(NC(=O)c2cc(Br)ccc2Cl)n(-c2nc3c(cnn3-c3ccccc3)c(=O)[nH]2)n1
• InChI: InChI=1S/C22H15BrClN7O2/c1-12-9-18(26-20(32)15-10-13(23)7-8-17(15)24)31(29-12)22-27-19-16(21(33)28-22)11-25-30(19)14-5-3-2-4-6-14/h2-11H,1H3,(H,26,32)(H,27,28,33)
• InChIKey: SBEUNRDJFWHDGT-UHFFFAOYSA-N
• XLogP: 4.27
• TPSA: 110.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.77
LogP ≤ 5	4.27
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-chloro-N-[5-methyl-2-(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)pyrazol-3-yl]benzamide?

The IUPAC name of 5-bromo-2-chloro-N-[5-methyl-2-(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)pyrazol-3-yl]benzamide (CID 136603913) is 5-bromo-2-chloro-N-[5-methyl-2-(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)pyrazol-3-yl]benzamide.

What is the SMILES notation for 5-bromo-2-chloro-N-[5-methyl-2-(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)pyrazol-3-yl]benzamide?

The canonical SMILES for 5-bromo-2-chloro-N-[5-methyl-2-(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)pyrazol-3-yl]benzamide is Cc1cc(NC(=O)c2cc(Br)ccc2Cl)n(-c2nc3c(cnn3-c3ccccc3)c(=O)[nH]2)n1.

What is the InChIKey of 5-bromo-2-chloro-N-[5-methyl-2-(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)pyrazol-3-yl]benzamide?

The InChIKey is SBEUNRDJFWHDGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15BrClN7O2/c1-12-9-18(26-20(32)15-10-13(23)7-8-17(15)24)31(29-12)22-27-19-16(21(33)28-22)11-25-30(19)14-5-3-2-4-6-14/h2-11H,1H3,(H,26,32)(H,27,28,33).

What are the key properties of 5-bromo-2-chloro-N-[5-methyl-2-(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)pyrazol-3-yl]benzamide?

5-bromo-2-chloro-N-[5-methyl-2-(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)pyrazol-3-yl]benzamide has a molecular weight of 524.77 g/mol, XLogP of 4.27, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-bromo-2-chloro-N-[5-methyl-2-(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)pyrazol-3-yl]benzamide is sourced from PubChem (CID 136603913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).