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

C23H17ClFN7O3 — CID 135880922

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

N-[2-[1-(3-chlorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]-2-(4-fluorophenoxy)acetamide (PubChem CID 135880922) has the molecular formula C23H17ClFN7O3 and a molecular weight of 493.89 g/mol. Its IUPAC name is N-[2-[1-(3-chlorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]-2-(4-fluorophenoxy)acetamide.

Molecular Properties

• Compound Name: N-[2-[1-(3-chlorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]-2-(4-fluorophenoxy)acetamide
• PubChem CID: 135880922
• Molecular Formula: C23H17ClFN7O3
• Molecular Weight: 493.89 g/mol
• Exact Mass: 493.11
• IUPAC Name: N-[2-[1-(3-chlorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]-2-(4-fluorophenoxy)acetamide
• SMILES: Cc1cc(NC(=O)COc2ccc(F)cc2)n(-c2nc3c(cnn3-c3cccc(Cl)c3)c(=O)[nH]2)n1
• InChI: InChI=1S/C23H17ClFN7O3/c1-13-9-19(27-20(33)12-35-17-7-5-15(25)6-8-17)32(30-13)23-28-21-18(22(34)29-23)11-26-31(21)16-4-2-3-14(24)10-16/h2-11H,12H2,1H3,(H,27,33)(H,28,29,34)
• InChIKey: GWGSBLJEBVESPR-UHFFFAOYSA-N
• XLogP: 3.41
• TPSA: 119.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	493.89
LogP ≤ 5	3.41
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of N-[2-[1-(3-chlorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]-2-(4-fluorophenoxy)acetamide (CID 135880922) is N-[2-[1-(3-chlorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]-2-(4-fluorophenoxy)acetamide.

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

The canonical SMILES for N-[2-[1-(3-chlorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]-2-(4-fluorophenoxy)acetamide is Cc1cc(NC(=O)COc2ccc(F)cc2)n(-c2nc3c(cnn3-c3cccc(Cl)c3)c(=O)[nH]2)n1.

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

The InChIKey is GWGSBLJEBVESPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17ClFN7O3/c1-13-9-19(27-20(33)12-35-17-7-5-15(25)6-8-17)32(30-13)23-28-21-18(22(34)29-23)11-26-31(21)16-4-2-3-14(24)10-16/h2-11H,12H2,1H3,(H,27,33)(H,28,29,34).

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

N-[2-[1-(3-chlorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]-2-(4-fluorophenoxy)acetamide has a molecular weight of 493.89 g/mol, XLogP of 3.41, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[1-(3-chlorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]-2-(4-fluorophenoxy)acetamide is sourced from PubChem (CID 135880922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).