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

C22H14Cl3N7O — CID 41242034

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

2,5-dichloro-N-[2-[1-(4-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]-5-methylpyrazol-3-yl]benzamide (PubChem CID 41242034) has the molecular formula C22H14Cl3N7O and a molecular weight of 498.76 g/mol. Its IUPAC name is 2,5-dichloro-N-[2-[1-(4-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]-5-methylpyrazol-3-yl]benzamide.

Molecular Properties

• Compound Name: 2,5-dichloro-N-[2-[1-(4-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]-5-methylpyrazol-3-yl]benzamide
• PubChem CID: 41242034
• Molecular Formula: C22H14Cl3N7O
• Molecular Weight: 498.76 g/mol
• Exact Mass: 497.03
• IUPAC Name: 2,5-dichloro-N-[2-[1-(4-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]-5-methylpyrazol-3-yl]benzamide
• SMILES: Cc1cc(NC(=O)c2cc(Cl)ccc2Cl)n(-c2ncnc3c2cnn3-c2ccc(Cl)cc2)n1
• InChI: InChI=1S/C22H14Cl3N7O/c1-12-8-19(29-22(33)16-9-14(24)4-7-18(16)25)32(30-12)21-17-10-28-31(20(17)26-11-27-21)15-5-2-13(23)3-6-15/h2-11H,1H3,(H,29,33)
• InChIKey: WWQKQQIJONYVCY-UHFFFAOYSA-N
• XLogP: 5.52
• TPSA: 90.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	498.76
LogP ≤ 5	5.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 2,5-dichloro-N-[2-[1-(4-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]-5-methylpyrazol-3-yl]benzamide (CID 41242034) is 2,5-dichloro-N-[2-[1-(4-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]-5-methylpyrazol-3-yl]benzamide.

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

The canonical SMILES for 2,5-dichloro-N-[2-[1-(4-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]-5-methylpyrazol-3-yl]benzamide is Cc1cc(NC(=O)c2cc(Cl)ccc2Cl)n(-c2ncnc3c2cnn3-c2ccc(Cl)cc2)n1.

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

The InChIKey is WWQKQQIJONYVCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14Cl3N7O/c1-12-8-19(29-22(33)16-9-14(24)4-7-18(16)25)32(30-12)21-17-10-28-31(20(17)26-11-27-21)15-5-2-13(23)3-6-15/h2-11H,1H3,(H,29,33).

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

2,5-dichloro-N-[2-[1-(4-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]-5-methylpyrazol-3-yl]benzamide has a molecular weight of 498.76 g/mol, XLogP of 5.52, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2,5-dichloro-N-[2-[1-(4-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]-5-methylpyrazol-3-yl]benzamide is sourced from PubChem (CID 41242034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).