8-bromo-6-fluoro-2-(4-methylphenyl)-1H-pyrazolo[4,3-c]quinolin-3-one

C51H33Br3F3N9O3 — CID 157116909

About 8-bromo-6-fluoro-2-(4-methylphenyl)-1H-pyrazolo[4,3-c]quinolin-3-one

8-bromo-6-fluoro-2-(4-methylphenyl)-1H-pyrazolo[4,3-c]quinolin-3-one (PubChem CID 157116909) has the molecular formula C51H33Br3F3N9O3 and a molecular weight of 1116.59 g/mol. Its IUPAC name is 8-bromo-6-fluoro-2-(4-methylphenyl)-1H-pyrazolo[4,3-c]quinolin-3-one.

Molecular Properties

• Compound Name: 8-bromo-6-fluoro-2-(4-methylphenyl)-1H-pyrazolo[4,3-c]quinolin-3-one
• PubChem CID: 157116909
• Molecular Formula: C51H33Br3F3N9O3
• Molecular Weight: 1116.59 g/mol
• Exact Mass: 1113.02
• IUPAC Name: 8-bromo-6-fluoro-2-(4-methylphenyl)-1H-pyrazolo[4,3-c]quinolin-3-one
• SMILES: Cc1ccc(-n2[nH]c3c(cnc4c(F)cc(Br)cc43)c2=O)cc1.Cc1ccc(-n2[nH]c3c(cnc4c(F)cc(Br)cc43)c2=O)cc1.Cc1ccc(-n2[nH]c3c(cnc4c(F)cc(Br)cc43)c2=O)cc1
• InChI: InChI=1S/3C17H11BrFN3O/c3*1-9-2-4-11(5-3-9)22-17(23)13-8-20-16-12(15(13)21-22)6-10(18)7-14(16)19/h3*2-8,21H,1H3
• InChIKey: PABHDEJQPQWNEP-UHFFFAOYSA-N
• XLogP: 12.23
• TPSA: 152.04 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 3
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1116.59
LogP ≤ 5	12.23
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het_65_B(7)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 8-bromo-6-fluoro-2-(4-methylphenyl)-1H-pyrazolo[4,3-c]quinolin-3-one?

The IUPAC name of 8-bromo-6-fluoro-2-(4-methylphenyl)-1H-pyrazolo[4,3-c]quinolin-3-one (CID 157116909) is 8-bromo-6-fluoro-2-(4-methylphenyl)-1H-pyrazolo[4,3-c]quinolin-3-one.

What is the SMILES notation for 8-bromo-6-fluoro-2-(4-methylphenyl)-1H-pyrazolo[4,3-c]quinolin-3-one?

The canonical SMILES for 8-bromo-6-fluoro-2-(4-methylphenyl)-1H-pyrazolo[4,3-c]quinolin-3-one is Cc1ccc(-n2[nH]c3c(cnc4c(F)cc(Br)cc43)c2=O)cc1.Cc1ccc(-n2[nH]c3c(cnc4c(F)cc(Br)cc43)c2=O)cc1.Cc1ccc(-n2[nH]c3c(cnc4c(F)cc(Br)cc43)c2=O)cc1.

What is the InChIKey of 8-bromo-6-fluoro-2-(4-methylphenyl)-1H-pyrazolo[4,3-c]quinolin-3-one?

The InChIKey is PABHDEJQPQWNEP-UHFFFAOYSA-N. The full InChI is InChI=1S/3C17H11BrFN3O/c3*1-9-2-4-11(5-3-9)22-17(23)13-8-20-16-12(15(13)21-22)6-10(18)7-14(16)19/h3*2-8,21H,1H3.

What are the key properties of 8-bromo-6-fluoro-2-(4-methylphenyl)-1H-pyrazolo[4,3-c]quinolin-3-one?

8-bromo-6-fluoro-2-(4-methylphenyl)-1H-pyrazolo[4,3-c]quinolin-3-one has a molecular weight of 1116.59 g/mol, XLogP of 12.23, 3 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 8-bromo-6-fluoro-2-(4-methylphenyl)-1H-pyrazolo[4,3-c]quinolin-3-one is sourced from PubChem (CID 157116909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).