4-[[3-[2-(3-fluorophenyl)pyrazol-3-yl]-4-oxopyridazin-1-yl]methyl]benzenesulfonamide

C20H16FN5O3S — CID 90993404

IUPAC4-[[3-[2-(3-fluorophenyl)pyrazol-3-yl]-4-oxopyridazin-1-yl]methyl]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(Cn2ccc(=O)c(-c3ccnn3-c3cccc(F)c3)n2)cc1
InChIInChI=1S/C20H16FN5O3S/c21-15-2-1-3-16(12-15)26-18(8-10-23-26)20-19(27)9-11-25(24-20)13-14-4-6-17(7-5-14)30(22,28)29/h1-12H,13H2,(H2,22,28,29)
InChIKeyQKCNHYLOUBBFGO-UHFFFAOYSA-N
MW425.45 g/mol
LogP1.93
Rot. Bonds5

About 4-[[3-[2-(3-fluorophenyl)pyrazol-3-yl]-4-oxopyridazin-1-yl]methyl]benzenesulfonamide

4-[[3-[2-(3-fluorophenyl)pyrazol-3-yl]-4-oxopyridazin-1-yl]methyl]benzenesulfonamide (PubChem CID 90993404) has the molecular formula C20H16FN5O3S and a molecular weight of 425.45 g/mol. Its IUPAC name is 4-[[3-[2-(3-fluorophenyl)pyrazol-3-yl]-4-oxopyridazin-1-yl]methyl]benzenesulfonamide.

Molecular Properties

Compound Name4-[[3-[2-(3-fluorophenyl)pyrazol-3-yl]-4-oxopyridazin-1-yl]methyl]benzenesulfonamide
PubChem CID90993404
Molecular FormulaC20H16FN5O3S
Molecular Weight425.45 g/mol
Exact Mass425.10
IUPAC Name4-[[3-[2-(3-fluorophenyl)pyrazol-3-yl]-4-oxopyridazin-1-yl]methyl]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(Cn2ccc(=O)c(-c3ccnn3-c3cccc(F)c3)n2)cc1
InChIInChI=1S/C20H16FN5O3S/c21-15-2-1-3-16(12-15)26-18(8-10-23-26)20-19(27)9-11-25(24-20)13-14-4-6-17(7-5-14)30(22,28)29/h1-12H,13H2,(H2,22,28,29)
InChIKeyQKCNHYLOUBBFGO-UHFFFAOYSA-N
XLogP1.93
TPSA112.87 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.45
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

4-[3-[2-(3-fluorophenyl)pyrazol-3-yl]-4-oxopyridazin-1-yl]-N-methylbenzenesulfonamide
CID 59369961
3-[2-(3-aminophenyl)pyrazol-3-yl]-1-(3-fluorophenyl)pyridazin-4-one
CID 70226809
3-[2-(3-fluorophenyl)pyrazol-3-yl]-1-pyridin-4-ylpyridazin-4-one
CID 141272838
4-[2-[[4-(3-fluorophenyl)-3-oxopyrazin-2-yl]amino]ethyl]benzenesulfonamide
CID 8721605
3-[2-(4-fluorophenyl)pyrazol-3-yl]-1-(3-hydroxyphenyl)pyridazin-4-one
CID 59370102
4-[5-[1-(3-methylsulfonylphenyl)-4-oxopyridazin-3-yl]pyrazol-1-yl]benzenesulfinate
CID 174625036
3-[2-(3-methylsulfonylphenyl)pyrazol-3-yl]-1-[3-(trifluoromethoxy)phenyl]pyridazin-4-one
CID 59369984
4-[2-(3-fluorophenyl)pyrazol-3-yl]pyridine
CID 56956145
1-[4-(trifluoromethoxy)phenyl]-3-[2-[3-(trifluoromethylsulfonyl)phenyl]pyrazol-3-yl]pyridazin-4-one
CID 59369968
4-[3-(3-fluorophenyl)-2-oxo-1,3-oxazol-4-yl]benzenesulfonamide
CID 67676277
1-(2-chloro-4-pyridinyl)-3-[2-(2-chloro-4-pyridinyl)pyrazol-3-yl]pyridazin-4-one
CID 46872143
3-(2-phenylpyrazol-3-yl)-1-[3-(trifluoromethyl)phenyl]pyridazin-4-one
CID 46219819

Frequently Asked Questions

What is the IUPAC name of 4-[[3-[2-(3-fluorophenyl)pyrazol-3-yl]-4-oxopyridazin-1-yl]methyl]benzenesulfonamide?
The IUPAC name of 4-[[3-[2-(3-fluorophenyl)pyrazol-3-yl]-4-oxopyridazin-1-yl]methyl]benzenesulfonamide (CID 90993404) is 4-[[3-[2-(3-fluorophenyl)pyrazol-3-yl]-4-oxopyridazin-1-yl]methyl]benzenesulfonamide.
What is the SMILES notation for 4-[[3-[2-(3-fluorophenyl)pyrazol-3-yl]-4-oxopyridazin-1-yl]methyl]benzenesulfonamide?
The canonical SMILES for 4-[[3-[2-(3-fluorophenyl)pyrazol-3-yl]-4-oxopyridazin-1-yl]methyl]benzenesulfonamide is NS(=O)(=O)c1ccc(Cn2ccc(=O)c(-c3ccnn3-c3cccc(F)c3)n2)cc1.
What is the InChIKey of 4-[[3-[2-(3-fluorophenyl)pyrazol-3-yl]-4-oxopyridazin-1-yl]methyl]benzenesulfonamide?
The InChIKey is QKCNHYLOUBBFGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16FN5O3S/c21-15-2-1-3-16(12-15)26-18(8-10-23-26)20-19(27)9-11-25(24-20)13-14-4-6-17(7-5-14)30(22,28)29/h1-12H,13H2,(H2,22,28,29).
What are the key properties of 4-[[3-[2-(3-fluorophenyl)pyrazol-3-yl]-4-oxopyridazin-1-yl]methyl]benzenesulfonamide?
4-[[3-[2-(3-fluorophenyl)pyrazol-3-yl]-4-oxopyridazin-1-yl]methyl]benzenesulfonamide has a molecular weight of 425.45 g/mol, XLogP of 1.93, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-[2-(3-fluorophenyl)pyrazol-3-yl]-4-oxopyridazin-1-yl]methyl]benzenesulfonamide is sourced from PubChem (CID 90993404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).