3-[2-(6-fluoroquinolin-4-yl)pyrazol-3-yl]-1-(3-methylsulfonylphenyl)pyridazin-4-one

C23H16FN5O3S — CID 46220256

IUPAC3-[2-(6-fluoroquinolin-4-yl)pyrazol-3-yl]-1-(3-methylsulfonylphenyl)pyridazin-4-one
SMILESCS(=O)(=O)c1cccc(-n2ccc(=O)c(-c3ccnn3-c3ccnc4ccc(F)cc34)n2)c1
InChIInChI=1S/C23H16FN5O3S/c1-33(31,32)17-4-2-3-16(14-17)28-12-9-22(30)23(27-28)21-8-11-26-29(21)20-7-10-25-19-6-5-15(24)13-18(19)20/h2-14H,1H3
InChIKeyZJXACUAUDSZSKJ-UHFFFAOYSA-N
MW461.48 g/mol
LogP3.18
Rot. Bonds4

About 3-[2-(6-fluoroquinolin-4-yl)pyrazol-3-yl]-1-(3-methylsulfonylphenyl)pyridazin-4-one

3-[2-(6-fluoroquinolin-4-yl)pyrazol-3-yl]-1-(3-methylsulfonylphenyl)pyridazin-4-one (PubChem CID 46220256) has the molecular formula C23H16FN5O3S and a molecular weight of 461.48 g/mol. Its IUPAC name is 3-[2-(6-fluoroquinolin-4-yl)pyrazol-3-yl]-1-(3-methylsulfonylphenyl)pyridazin-4-one.

Molecular Properties

Compound Name3-[2-(6-fluoroquinolin-4-yl)pyrazol-3-yl]-1-(3-methylsulfonylphenyl)pyridazin-4-one
PubChem CID46220256
Molecular FormulaC23H16FN5O3S
Molecular Weight461.48 g/mol
Exact Mass461.10
IUPAC Name3-[2-(6-fluoroquinolin-4-yl)pyrazol-3-yl]-1-(3-methylsulfonylphenyl)pyridazin-4-one
SMILESCS(=O)(=O)c1cccc(-n2ccc(=O)c(-c3ccnn3-c3ccnc4ccc(F)cc34)n2)c1
InChIInChI=1S/C23H16FN5O3S/c1-33(31,32)17-4-2-3-16(14-17)28-12-9-22(30)23(27-28)21-8-11-26-29(21)20-7-10-25-19-6-5-15(24)13-18(19)20/h2-14H,1H3
InChIKeyZJXACUAUDSZSKJ-UHFFFAOYSA-N
XLogP3.18
TPSA99.74 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.48
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(6-fluoroquinolin-4-yl)pyrazol-3-yl]-1-(3-methylsulfonylphenyl)pyridazin-4-one?
The IUPAC name of 3-[2-(6-fluoroquinolin-4-yl)pyrazol-3-yl]-1-(3-methylsulfonylphenyl)pyridazin-4-one (CID 46220256) is 3-[2-(6-fluoroquinolin-4-yl)pyrazol-3-yl]-1-(3-methylsulfonylphenyl)pyridazin-4-one.
What is the SMILES notation for 3-[2-(6-fluoroquinolin-4-yl)pyrazol-3-yl]-1-(3-methylsulfonylphenyl)pyridazin-4-one?
The canonical SMILES for 3-[2-(6-fluoroquinolin-4-yl)pyrazol-3-yl]-1-(3-methylsulfonylphenyl)pyridazin-4-one is CS(=O)(=O)c1cccc(-n2ccc(=O)c(-c3ccnn3-c3ccnc4ccc(F)cc34)n2)c1.
What is the InChIKey of 3-[2-(6-fluoroquinolin-4-yl)pyrazol-3-yl]-1-(3-methylsulfonylphenyl)pyridazin-4-one?
The InChIKey is ZJXACUAUDSZSKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16FN5O3S/c1-33(31,32)17-4-2-3-16(14-17)28-12-9-22(30)23(27-28)21-8-11-26-29(21)20-7-10-25-19-6-5-15(24)13-18(19)20/h2-14H,1H3.
What are the key properties of 3-[2-(6-fluoroquinolin-4-yl)pyrazol-3-yl]-1-(3-methylsulfonylphenyl)pyridazin-4-one?
3-[2-(6-fluoroquinolin-4-yl)pyrazol-3-yl]-1-(3-methylsulfonylphenyl)pyridazin-4-one has a molecular weight of 461.48 g/mol, XLogP of 3.18, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(6-fluoroquinolin-4-yl)pyrazol-3-yl]-1-(3-methylsulfonylphenyl)pyridazin-4-one is sourced from PubChem (CID 46220256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).