5-[(4-bromo-2-fluorophenyl)methyl]-6,9-difluoro-2-(2-fluorophenyl)pyrazolo[4,3-c]quinolin-3-one

C23H12BrF4N3O — CID 52914362

IUPAC5-[(4-bromo-2-fluorophenyl)methyl]-6,9-difluoro-2-(2-fluorophenyl)pyrazolo[4,3-c]quinolin-3-one
SMILESO=c1c2cn(Cc3ccc(Br)cc3F)c3c(F)ccc(F)c3c-2nn1-c1ccccc1F
InChIInChI=1S/C23H12BrF4N3O/c24-13-6-5-12(18(28)9-13)10-30-11-14-21(20-16(26)7-8-17(27)22(20)30)29-31(23(14)32)19-4-2-1-3-15(19)25/h1-9,11H,10H2
InChIKeyXTGYRQGHVCRJKQ-UHFFFAOYSA-N
MW502.27 g/mol
LogP5.66
Rot. Bonds3

About 5-[(4-bromo-2-fluorophenyl)methyl]-6,9-difluoro-2-(2-fluorophenyl)pyrazolo[4,3-c]quinolin-3-one

5-[(4-bromo-2-fluorophenyl)methyl]-6,9-difluoro-2-(2-fluorophenyl)pyrazolo[4,3-c]quinolin-3-one (PubChem CID 52914362) has the molecular formula C23H12BrF4N3O and a molecular weight of 502.27 g/mol. Its IUPAC name is 5-[(4-bromo-2-fluorophenyl)methyl]-6,9-difluoro-2-(2-fluorophenyl)pyrazolo[4,3-c]quinolin-3-one.

Molecular Properties

Compound Name5-[(4-bromo-2-fluorophenyl)methyl]-6,9-difluoro-2-(2-fluorophenyl)pyrazolo[4,3-c]quinolin-3-one
PubChem CID52914362
Molecular FormulaC23H12BrF4N3O
Molecular Weight502.27 g/mol
Exact Mass501.01
IUPAC Name5-[(4-bromo-2-fluorophenyl)methyl]-6,9-difluoro-2-(2-fluorophenyl)pyrazolo[4,3-c]quinolin-3-one
SMILESO=c1c2cn(Cc3ccc(Br)cc3F)c3c(F)ccc(F)c3c-2nn1-c1ccccc1F
InChIInChI=1S/C23H12BrF4N3O/c24-13-6-5-12(18(28)9-13)10-30-11-14-21(20-16(26)7-8-17(27)22(20)30)29-31(23(14)32)19-4-2-1-3-15(19)25/h1-9,11H,10H2
InChIKeyXTGYRQGHVCRJKQ-UHFFFAOYSA-N
XLogP5.66
TPSA39.82 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.27
LogP ≤ 55.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[(4-bromo-2-fluorophenyl)methyl]-6,9-difluoro-2-(2-fluorophenyl)pyrazolo[4,3-c]quinolin-3-one?
The IUPAC name of 5-[(4-bromo-2-fluorophenyl)methyl]-6,9-difluoro-2-(2-fluorophenyl)pyrazolo[4,3-c]quinolin-3-one (CID 52914362) is 5-[(4-bromo-2-fluorophenyl)methyl]-6,9-difluoro-2-(2-fluorophenyl)pyrazolo[4,3-c]quinolin-3-one.
What is the SMILES notation for 5-[(4-bromo-2-fluorophenyl)methyl]-6,9-difluoro-2-(2-fluorophenyl)pyrazolo[4,3-c]quinolin-3-one?
The canonical SMILES for 5-[(4-bromo-2-fluorophenyl)methyl]-6,9-difluoro-2-(2-fluorophenyl)pyrazolo[4,3-c]quinolin-3-one is O=c1c2cn(Cc3ccc(Br)cc3F)c3c(F)ccc(F)c3c-2nn1-c1ccccc1F.
What is the InChIKey of 5-[(4-bromo-2-fluorophenyl)methyl]-6,9-difluoro-2-(2-fluorophenyl)pyrazolo[4,3-c]quinolin-3-one?
The InChIKey is XTGYRQGHVCRJKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H12BrF4N3O/c24-13-6-5-12(18(28)9-13)10-30-11-14-21(20-16(26)7-8-17(27)22(20)30)29-31(23(14)32)19-4-2-1-3-15(19)25/h1-9,11H,10H2.
What are the key properties of 5-[(4-bromo-2-fluorophenyl)methyl]-6,9-difluoro-2-(2-fluorophenyl)pyrazolo[4,3-c]quinolin-3-one?
5-[(4-bromo-2-fluorophenyl)methyl]-6,9-difluoro-2-(2-fluorophenyl)pyrazolo[4,3-c]quinolin-3-one has a molecular weight of 502.27 g/mol, XLogP of 5.66, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-bromo-2-fluorophenyl)methyl]-6,9-difluoro-2-(2-fluorophenyl)pyrazolo[4,3-c]quinolin-3-one is sourced from PubChem (CID 52914362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).