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

C17H11BrFN3O2 — CID 140870911

IUPAC8-bromo-6-fluoro-2-[3-(trideuteriomethoxy)phenyl]-1H-pyrazolo[4,3-c]quinolin-3-one
SMILES[2H]C([2H])([2H])Oc1cccc(-n2[nH]c3c(cnc4c(F)cc(Br)cc43)c2=O)c1
InChIInChI=1S/C17H11BrFN3O2/c1-24-11-4-2-3-10(7-11)22-17(23)13-8-20-16-12(15(13)21-22)5-9(18)6-14(16)19/h2-8,21H,1H3/i1D3
InChIKeyHHWNTPHCNDYBFO-FIBGUPNXSA-N
MW391.21 g/mol
LogP3.78
Rot. Bonds3

About 8-bromo-6-fluoro-2-[3-(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 (PubChem CID 140870911) has the molecular formula C17H11BrFN3O2 and a molecular weight of 391.21 g/mol. Its IUPAC name is 8-bromo-6-fluoro-2-[3-(trideuteriomethoxy)phenyl]-1H-pyrazolo[4,3-c]quinolin-3-one.

Molecular Properties

Compound Name8-bromo-6-fluoro-2-[3-(trideuteriomethoxy)phenyl]-1H-pyrazolo[4,3-c]quinolin-3-one
PubChem CID140870911
Molecular FormulaC17H11BrFN3O2
Molecular Weight391.21 g/mol
Exact Mass390.02
IUPAC Name8-bromo-6-fluoro-2-[3-(trideuteriomethoxy)phenyl]-1H-pyrazolo[4,3-c]quinolin-3-one
SMILES[2H]C([2H])([2H])Oc1cccc(-n2[nH]c3c(cnc4c(F)cc(Br)cc43)c2=O)c1
InChIInChI=1S/C17H11BrFN3O2/c1-24-11-4-2-3-10(7-11)22-17(23)13-8-20-16-12(15(13)21-22)5-9(18)6-14(16)19/h2-8,21H,1H3/i1D3
InChIKeyHHWNTPHCNDYBFO-FIBGUPNXSA-N
XLogP3.78
TPSA59.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.21
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

8-bromo-6-fluoro-2-(4-methylphenyl)-1H-pyrazolo[4,3-c]quinolin-3-one
CID 134508211
2-(3-methoxyphenyl)-7-methyl-1H-pyrazolo[4,3-c][1,6]naphthyridin-3-one
CID 134508221
N-benzyl-3-(6-fluoro-3-oxo-1H-pyrazolo[4,3-c]quinolin-2-yl)benzamide
CID 22021872
6,9-dimethoxy-2-phenyl-1H-pyrazolo[4,3-c]quinolin-3-one
CID 46397836
8-fluoro-6-(4-methylpiperazin-1-yl)-2-phenyl-1H-pyrazolo[4,3-c]quinolin-3-one
CID 25125978
2-(4-chlorophenyl)-7-(3-methoxyphenyl)-6-methyl-1H-pyrazolo[4,3-c]pyridin-3-one;hydrochloride
CID 18329950
ethane;7-methyl-2-phenyl-1H-pyrazolo[4,3-c]quinolin-3-one
CID 54513102
5-ethyl-2-(3-methoxyphenyl)-4-methyl-1H-pyrazol-3-one
CID 114798023
2-(3-methoxyphenyl)-3-phenyl-1H-1,2,4-triazol-5-one
CID 54063244
6-bromo-8-fluoro-3-(pyridin-3-ylmethyl)quinazolin-4-one
CID 99839478
8-chloro-2-(2-methyl-4-pyridinyl)-1H-pyrazolo[4,3-c]quinolin-3-one
CID 134508258
ethane;2-(3-methoxyphenyl)-3-methyl-1H-pyrazol-5-one
CID 143937149

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?
The IUPAC name of 8-bromo-6-fluoro-2-[3-(trideuteriomethoxy)phenyl]-1H-pyrazolo[4,3-c]quinolin-3-one (CID 140870911) is 8-bromo-6-fluoro-2-[3-(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?
The canonical SMILES for 8-bromo-6-fluoro-2-[3-(trideuteriomethoxy)phenyl]-1H-pyrazolo[4,3-c]quinolin-3-one is [2H]C([2H])([2H])Oc1cccc(-n2[nH]c3c(cnc4c(F)cc(Br)cc43)c2=O)c1.
What is the InChIKey of 8-bromo-6-fluoro-2-[3-(trideuteriomethoxy)phenyl]-1H-pyrazolo[4,3-c]quinolin-3-one?
The InChIKey is HHWNTPHCNDYBFO-FIBGUPNXSA-N. The full InChI is InChI=1S/C17H11BrFN3O2/c1-24-11-4-2-3-10(7-11)22-17(23)13-8-20-16-12(15(13)21-22)5-9(18)6-14(16)19/h2-8,21H,1H3/i1D3.
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-[3-(trideuteriomethoxy)phenyl]-1H-pyrazolo[4,3-c]quinolin-3-one has a molecular weight of 391.21 g/mol, XLogP of 3.78, 3 rotatable bonds, 1 hydrogen bond donors, and 4 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 is sourced from PubChem (CID 140870911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).