5-[2-(2-chlorophenoxy)ethyl]-1-(2-nitrophenyl)pyrazolo[5,4-d]pyrimidin-4-one

C19H14ClN5O4 — CID 46426215

About 5-[2-(2-chlorophenoxy)ethyl]-1-(2-nitrophenyl)pyrazolo[5,4-d]pyrimidin-4-one

5-[2-(2-chlorophenoxy)ethyl]-1-(2-nitrophenyl)pyrazolo[5,4-d]pyrimidin-4-one (PubChem CID 46426215) has the molecular formula C19H14ClN5O4 and a molecular weight of 411.81 g/mol. Its IUPAC name is 5-[2-(2-chlorophenoxy)ethyl]-1-(2-nitrophenyl)pyrazolo[5,4-d]pyrimidin-4-one.

Molecular Properties

• Compound Name: 5-[2-(2-chlorophenoxy)ethyl]-1-(2-nitrophenyl)pyrazolo[5,4-d]pyrimidin-4-one
• PubChem CID: 46426215
• Molecular Formula: C19H14ClN5O4
• Molecular Weight: 411.81 g/mol
• Exact Mass: 411.07
• IUPAC Name: 5-[2-(2-chlorophenoxy)ethyl]-1-(2-nitrophenyl)pyrazolo[5,4-d]pyrimidin-4-one
• SMILES: O=c1c2cnn(-c3ccccc3[N+](=O)[O-])c2ncn1CCOc1ccccc1Cl
• InChI: InChI=1S/C19H14ClN5O4/c20-14-5-1-4-8-17(14)29-10-9-23-12-21-18-13(19(23)26)11-22-24(18)15-6-2-3-7-16(15)25(27)28/h1-8,11-12H,9-10H2
• InChIKey: KURXNPXSXVGISX-UHFFFAOYSA-N
• XLogP: 3.22
• TPSA: 105.08 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	411.81
LogP ≤ 5	3.22
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[2-(2-chlorophenoxy)ethyl]-1-(2-nitrophenyl)pyrazolo[5,4-d]pyrimidin-4-one?

The IUPAC name of 5-[2-(2-chlorophenoxy)ethyl]-1-(2-nitrophenyl)pyrazolo[5,4-d]pyrimidin-4-one (CID 46426215) is 5-[2-(2-chlorophenoxy)ethyl]-1-(2-nitrophenyl)pyrazolo[5,4-d]pyrimidin-4-one.

What is the SMILES notation for 5-[2-(2-chlorophenoxy)ethyl]-1-(2-nitrophenyl)pyrazolo[5,4-d]pyrimidin-4-one?

The canonical SMILES for 5-[2-(2-chlorophenoxy)ethyl]-1-(2-nitrophenyl)pyrazolo[5,4-d]pyrimidin-4-one is O=c1c2cnn(-c3ccccc3[N+](=O)[O-])c2ncn1CCOc1ccccc1Cl.

What is the InChIKey of 5-[2-(2-chlorophenoxy)ethyl]-1-(2-nitrophenyl)pyrazolo[5,4-d]pyrimidin-4-one?

The InChIKey is KURXNPXSXVGISX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14ClN5O4/c20-14-5-1-4-8-17(14)29-10-9-23-12-21-18-13(19(23)26)11-22-24(18)15-6-2-3-7-16(15)25(27)28/h1-8,11-12H,9-10H2.

What are the key properties of 5-[2-(2-chlorophenoxy)ethyl]-1-(2-nitrophenyl)pyrazolo[5,4-d]pyrimidin-4-one?

5-[2-(2-chlorophenoxy)ethyl]-1-(2-nitrophenyl)pyrazolo[5,4-d]pyrimidin-4-one has a molecular weight of 411.81 g/mol, XLogP of 3.22, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-(2-chlorophenoxy)ethyl]-1-(2-nitrophenyl)pyrazolo[5,4-d]pyrimidin-4-one is sourced from PubChem (CID 46426215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).