8-bromo-6-fluoro-2-[3-(trideuteriomethoxy)phenyl]-1H-pyrazolo[4,3-c]quinolin-3-one;8-bromo-6-fluoro-2-[4-(trideuteriomethoxy)phenyl]-1H-pyrazolo[4,3-c]quinolin-3-one;8-(hydroxymethyl)-2-[2-(trideuteriomethoxy)phenyl]-1H-pyrazolo[4,3-c]quinolin-3-one

C52H37Br2F2N9O7 — CID 158405995

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

8-bromo-6-fluoro-2-[3-(trideuteriomethoxy)phenyl]-1H-pyrazolo[4,3-c]quinolin-3-one;8-bromo-6-fluoro-2-[4-(trideuteriomethoxy)phenyl]-1H-pyrazolo[4,3-c]quinolin-3-one;8-(hydroxymethyl)-2-[2-(trideuteriomethoxy)phenyl]-1H-pyrazolo[4,3-c]quinolin-3-one (PubChem CID 158405995) has the molecular formula C52H37Br2F2N9O7 and a molecular weight of 1106.78 g/mol. Its IUPAC name is 8-bromo-6-fluoro-2-[3-(trideuteriomethoxy)phenyl]-1H-pyrazolo[4,3-c]quinolin-3-one;8-bromo-6-fluoro-2-[4-(trideuteriomethoxy)phenyl]-1H-pyrazolo[4,3-c]quinolin-3-one;8-(hydroxymethyl)-2-[2-(trideuteriomethoxy)phenyl]-1H-pyrazolo[4,3-c]quinolin-3-one.

Molecular Properties

• Compound Name: 8-bromo-6-fluoro-2-[3-(trideuteriomethoxy)phenyl]-1H-pyrazolo[4,3-c]quinolin-3-one;8-bromo-6-fluoro-2-[4-(trideuteriomethoxy)phenyl]-1H-pyrazolo[4,3-c]quinolin-3-one;8-(hydroxymethyl)-2-[2-(trideuteriomethoxy)phenyl]-1H-pyrazolo[4,3-c]quinolin-3-one
• PubChem CID: 158405995
• Molecular Formula: C52H37Br2F2N9O7
• Molecular Weight: 1106.78 g/mol
• Exact Mass: 1104.17
• IUPAC Name: 8-bromo-6-fluoro-2-[3-(trideuteriomethoxy)phenyl]-1H-pyrazolo[4,3-c]quinolin-3-one;8-bromo-6-fluoro-2-[4-(trideuteriomethoxy)phenyl]-1H-pyrazolo[4,3-c]quinolin-3-one;8-(hydroxymethyl)-2-[2-(trideuteriomethoxy)phenyl]-1H-pyrazolo[4,3-c]quinolin-3-one
• SMILES: [2H]C([2H])([2H])Oc1ccc(-n2[nH]c3c(cnc4c(F)cc(Br)cc43)c2=O)cc1.[2H]C([2H])([2H])Oc1cccc(-n2[nH]c3c(cnc4c(F)cc(Br)cc43)c2=O)c1.[2H]C([2H])([2H])Oc1ccccc1-n1[nH]c2c(cnc3ccc(CO)cc32)c1=O
• InChI: InChI=1S/C18H15N3O3.2C17H11BrFN3O2/c1-24-16-5-3-2-4-15(16)21-18(23)13-9-19-14-7-6-11(10-22)8-12(14)17(13)20-21;1-24-11-4-2-10(3-5-11)22-17(23)13-8-20-16-12(15(13)21-22)6-9(18)7-14(16)19;1-24-11-4-2-3-10(7-11)22-17(23)13-8-20-16-12(15(13)21-22)5-9(18)6-14(16)19/h2-9,20,22H,10H2,1H3;2*2-8,21H,1H3/i3*1D3
• InChIKey: QIMXWNWCRRKFBR-LXHUWTABSA-N
• XLogP: 9.92
• TPSA: 199.96 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 10
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1106.78
LogP ≤ 5	9.92
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

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-[3-(trideuteriomethoxy)phenyl]-1H-pyrazolo[4,3-c]quinolin-3-one;8-bromo-6-fluoro-2-[4-(trideuteriomethoxy)phenyl]-1H-pyrazolo[4,3-c]quinolin-3-one;8-(hydroxymethyl)-2-[2-(trideuteriomethoxy)phenyl]-1H-pyrazolo[4,3-c]quinolin-3-one?

The IUPAC name of 8-bromo-6-fluoro-2-[3-(trideuteriomethoxy)phenyl]-1H-pyrazolo[4,3-c]quinolin-3-one;8-bromo-6-fluoro-2-[4-(trideuteriomethoxy)phenyl]-1H-pyrazolo[4,3-c]quinolin-3-one;8-(hydroxymethyl)-2-[2-(trideuteriomethoxy)phenyl]-1H-pyrazolo[4,3-c]quinolin-3-one (CID 158405995) is 8-bromo-6-fluoro-2-[3-(trideuteriomethoxy)phenyl]-1H-pyrazolo[4,3-c]quinolin-3-one;8-bromo-6-fluoro-2-[4-(trideuteriomethoxy)phenyl]-1H-pyrazolo[4,3-c]quinolin-3-one;8-(hydroxymethyl)-2-[2-(trideuteriomethoxy)phenyl]-1H-pyrazolo[4,3-c]quinolin-3-one.

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

The canonical SMILES for 8-bromo-6-fluoro-2-[3-(trideuteriomethoxy)phenyl]-1H-pyrazolo[4,3-c]quinolin-3-one;8-bromo-6-fluoro-2-[4-(trideuteriomethoxy)phenyl]-1H-pyrazolo[4,3-c]quinolin-3-one;8-(hydroxymethyl)-2-[2-(trideuteriomethoxy)phenyl]-1H-pyrazolo[4,3-c]quinolin-3-one is [2H]C([2H])([2H])Oc1ccc(-n2[nH]c3c(cnc4c(F)cc(Br)cc43)c2=O)cc1.[2H]C([2H])([2H])Oc1cccc(-n2[nH]c3c(cnc4c(F)cc(Br)cc43)c2=O)c1.[2H]C([2H])([2H])Oc1ccccc1-n1[nH]c2c(cnc3ccc(CO)cc32)c1=O.

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

The InChIKey is QIMXWNWCRRKFBR-LXHUWTABSA-N. The full InChI is InChI=1S/C18H15N3O3.2C17H11BrFN3O2/c1-24-16-5-3-2-4-15(16)21-18(23)13-9-19-14-7-6-11(10-22)8-12(14)17(13)20-21;1-24-11-4-2-10(3-5-11)22-17(23)13-8-20-16-12(15(13)21-22)6-9(18)7-14(16)19;1-24-11-4-2-3-10(7-11)22-17(23)13-8-20-16-12(15(13)21-22)5-9(18)6-14(16)19/h2-9,20,22H,10H2,1H3;2*2-8,21H,1H3/i3*1D3.

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

8-bromo-6-fluoro-2-[3-(trideuteriomethoxy)phenyl]-1H-pyrazolo[4,3-c]quinolin-3-one;8-bromo-6-fluoro-2-[4-(trideuteriomethoxy)phenyl]-1H-pyrazolo[4,3-c]quinolin-3-one;8-(hydroxymethyl)-2-[2-(trideuteriomethoxy)phenyl]-1H-pyrazolo[4,3-c]quinolin-3-one has a molecular weight of 1106.78 g/mol, XLogP of 9.92, 10 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 8-bromo-6-fluoro-2-[3-(trideuteriomethoxy)phenyl]-1H-pyrazolo[4,3-c]quinolin-3-one;8-bromo-6-fluoro-2-[4-(trideuteriomethoxy)phenyl]-1H-pyrazolo[4,3-c]quinolin-3-one;8-(hydroxymethyl)-2-[2-(trideuteriomethoxy)phenyl]-1H-pyrazolo[4,3-c]quinolin-3-one is sourced from PubChem (CID 158405995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).