N-[2-[1-(4-chlorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]-2-(2,4-dichlorophenoxy)acetamide

C23H16Cl3N7O3 — CID 136604165

About N-[2-[1-(4-chlorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]-2-(2,4-dichlorophenoxy)acetamide

N-[2-[1-(4-chlorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]-2-(2,4-dichlorophenoxy)acetamide (PubChem CID 136604165) has the molecular formula C23H16Cl3N7O3 and a molecular weight of 544.79 g/mol. Its IUPAC name is N-[2-[1-(4-chlorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]-2-(2,4-dichlorophenoxy)acetamide.

Molecular Properties

• Compound Name: N-[2-[1-(4-chlorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]-2-(2,4-dichlorophenoxy)acetamide
• PubChem CID: 136604165
• Molecular Formula: C23H16Cl3N7O3
• Molecular Weight: 544.79 g/mol
• Exact Mass: 543.04
• IUPAC Name: N-[2-[1-(4-chlorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]-2-(2,4-dichlorophenoxy)acetamide
• SMILES: Cc1cc(NC(=O)COc2ccc(Cl)cc2Cl)n(-c2nc3c(cnn3-c3ccc(Cl)cc3)c(=O)[nH]2)n1
• InChI: InChI=1S/C23H16Cl3N7O3/c1-12-8-19(28-20(34)11-36-18-7-4-14(25)9-17(18)26)33(31-12)23-29-21-16(22(35)30-23)10-27-32(21)15-5-2-13(24)3-6-15/h2-10H,11H2,1H3,(H,28,34)(H,29,30,35)
• InChIKey: AVAZUZOEBBGDTM-UHFFFAOYSA-N
• XLogP: 4.58
• TPSA: 119.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	544.79
LogP ≤ 5	4.58
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[2-[1-(4-chlorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]-2-(2,4-dichlorophenoxy)acetamide?

The IUPAC name of N-[2-[1-(4-chlorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]-2-(2,4-dichlorophenoxy)acetamide (CID 136604165) is N-[2-[1-(4-chlorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]-2-(2,4-dichlorophenoxy)acetamide.

What is the SMILES notation for N-[2-[1-(4-chlorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]-2-(2,4-dichlorophenoxy)acetamide?

The canonical SMILES for N-[2-[1-(4-chlorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]-2-(2,4-dichlorophenoxy)acetamide is Cc1cc(NC(=O)COc2ccc(Cl)cc2Cl)n(-c2nc3c(cnn3-c3ccc(Cl)cc3)c(=O)[nH]2)n1.

What is the InChIKey of N-[2-[1-(4-chlorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]-2-(2,4-dichlorophenoxy)acetamide?

The InChIKey is AVAZUZOEBBGDTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16Cl3N7O3/c1-12-8-19(28-20(34)11-36-18-7-4-14(25)9-17(18)26)33(31-12)23-29-21-16(22(35)30-23)10-27-32(21)15-5-2-13(24)3-6-15/h2-10H,11H2,1H3,(H,28,34)(H,29,30,35).

What are the key properties of N-[2-[1-(4-chlorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]-2-(2,4-dichlorophenoxy)acetamide?

N-[2-[1-(4-chlorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]-2-(2,4-dichlorophenoxy)acetamide has a molecular weight of 544.79 g/mol, XLogP of 4.58, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[1-(4-chlorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]-2-(2,4-dichlorophenoxy)acetamide is sourced from PubChem (CID 136604165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).