5-[2-(3-bromophenyl)-2-hydroxyethyl]-1-(2-nitrophenyl)pyrazolo[5,4-d]pyrimidin-4-one

C19H14BrN5O4 — CID 112840078

About 5-[2-(3-bromophenyl)-2-hydroxyethyl]-1-(2-nitrophenyl)pyrazolo[5,4-d]pyrimidin-4-one

5-[2-(3-bromophenyl)-2-hydroxyethyl]-1-(2-nitrophenyl)pyrazolo[5,4-d]pyrimidin-4-one (PubChem CID 112840078) has the molecular formula C19H14BrN5O4 and a molecular weight of 456.26 g/mol. Its IUPAC name is 5-[2-(3-bromophenyl)-2-hydroxyethyl]-1-(2-nitrophenyl)pyrazolo[5,4-d]pyrimidin-4-one.

Molecular Properties

• Compound Name: 5-[2-(3-bromophenyl)-2-hydroxyethyl]-1-(2-nitrophenyl)pyrazolo[5,4-d]pyrimidin-4-one
• PubChem CID: 112840078
• Molecular Formula: C19H14BrN5O4
• Molecular Weight: 456.26 g/mol
• Exact Mass: 455.02
• IUPAC Name: 5-[2-(3-bromophenyl)-2-hydroxyethyl]-1-(2-nitrophenyl)pyrazolo[5,4-d]pyrimidin-4-one
• SMILES: O=c1c2cnn(-c3ccccc3[N+](=O)[O-])c2ncn1CC(O)c1cccc(Br)c1
• InChI: InChI=1S/C19H14BrN5O4/c20-13-5-3-4-12(8-13)17(26)10-23-11-21-18-14(19(23)27)9-22-24(18)15-6-1-2-7-16(15)25(28)29/h1-9,11,17,26H,10H2
• InChIKey: VIEZQLYSBTWNLM-UHFFFAOYSA-N
• XLogP: 2.99
• TPSA: 116.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	456.26
LogP ≤ 5	2.99
H-Bond Donors ≤ 5	1
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-(3-bromophenyl)-2-hydroxyethyl]-1-(2-nitrophenyl)pyrazolo[5,4-d]pyrimidin-4-one?

The IUPAC name of 5-[2-(3-bromophenyl)-2-hydroxyethyl]-1-(2-nitrophenyl)pyrazolo[5,4-d]pyrimidin-4-one (CID 112840078) is 5-[2-(3-bromophenyl)-2-hydroxyethyl]-1-(2-nitrophenyl)pyrazolo[5,4-d]pyrimidin-4-one.

What is the SMILES notation for 5-[2-(3-bromophenyl)-2-hydroxyethyl]-1-(2-nitrophenyl)pyrazolo[5,4-d]pyrimidin-4-one?

The canonical SMILES for 5-[2-(3-bromophenyl)-2-hydroxyethyl]-1-(2-nitrophenyl)pyrazolo[5,4-d]pyrimidin-4-one is O=c1c2cnn(-c3ccccc3[N+](=O)[O-])c2ncn1CC(O)c1cccc(Br)c1.

What is the InChIKey of 5-[2-(3-bromophenyl)-2-hydroxyethyl]-1-(2-nitrophenyl)pyrazolo[5,4-d]pyrimidin-4-one?

The InChIKey is VIEZQLYSBTWNLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14BrN5O4/c20-13-5-3-4-12(8-13)17(26)10-23-11-21-18-14(19(23)27)9-22-24(18)15-6-1-2-7-16(15)25(28)29/h1-9,11,17,26H,10H2.

What are the key properties of 5-[2-(3-bromophenyl)-2-hydroxyethyl]-1-(2-nitrophenyl)pyrazolo[5,4-d]pyrimidin-4-one?

5-[2-(3-bromophenyl)-2-hydroxyethyl]-1-(2-nitrophenyl)pyrazolo[5,4-d]pyrimidin-4-one has a molecular weight of 456.26 g/mol, XLogP of 2.99, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-(3-bromophenyl)-2-hydroxyethyl]-1-(2-nitrophenyl)pyrazolo[5,4-d]pyrimidin-4-one is sourced from PubChem (CID 112840078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).