2-but-2-ynyl-6-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)pyridazin-3-one

C21H17FN2O3S — CID 10178868

IUPAC2-but-2-ynyl-6-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)pyridazin-3-one
SMILESCC#CCn1nc(-c2ccc(F)cc2)c(-c2ccc(S(C)(=O)=O)cc2)cc1=O
InChIInChI=1S/C21H17FN2O3S/c1-3-4-13-24-20(25)14-19(15-7-11-18(12-8-15)28(2,26)27)21(23-24)16-5-9-17(22)10-6-16/h5-12,14H,13H2,1-2H3
InChIKeyUWUSIPXSLCHMCZ-UHFFFAOYSA-N
MW396.44 g/mol
LogP3.14
Rot. Bonds4

About 2-but-2-ynyl-6-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)pyridazin-3-one

2-but-2-ynyl-6-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)pyridazin-3-one (PubChem CID 10178868) has the molecular formula C21H17FN2O3S and a molecular weight of 396.44 g/mol. Its IUPAC name is 2-but-2-ynyl-6-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)pyridazin-3-one.

Molecular Properties

Compound Name2-but-2-ynyl-6-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)pyridazin-3-one
PubChem CID10178868
Molecular FormulaC21H17FN2O3S
Molecular Weight396.44 g/mol
Exact Mass396.09
IUPAC Name2-but-2-ynyl-6-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)pyridazin-3-one
SMILESCC#CCn1nc(-c2ccc(F)cc2)c(-c2ccc(S(C)(=O)=O)cc2)cc1=O
InChIInChI=1S/C21H17FN2O3S/c1-3-4-13-24-20(25)14-19(15-7-11-18(12-8-15)28(2,26)27)21(23-24)16-5-9-17(22)10-6-16/h5-12,14H,13H2,1-2H3
InChIKeyUWUSIPXSLCHMCZ-UHFFFAOYSA-N
XLogP3.14
TPSA69.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.44
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-but-2-ynyl-6-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)pyridazin-3-one?
The IUPAC name of 2-but-2-ynyl-6-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)pyridazin-3-one (CID 10178868) is 2-but-2-ynyl-6-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)pyridazin-3-one.
What is the SMILES notation for 2-but-2-ynyl-6-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)pyridazin-3-one?
The canonical SMILES for 2-but-2-ynyl-6-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)pyridazin-3-one is CC#CCn1nc(-c2ccc(F)cc2)c(-c2ccc(S(C)(=O)=O)cc2)cc1=O.
What is the InChIKey of 2-but-2-ynyl-6-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)pyridazin-3-one?
The InChIKey is UWUSIPXSLCHMCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17FN2O3S/c1-3-4-13-24-20(25)14-19(15-7-11-18(12-8-15)28(2,26)27)21(23-24)16-5-9-17(22)10-6-16/h5-12,14H,13H2,1-2H3.
What are the key properties of 2-but-2-ynyl-6-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)pyridazin-3-one?
2-but-2-ynyl-6-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)pyridazin-3-one has a molecular weight of 396.44 g/mol, XLogP of 3.14, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-but-2-ynyl-6-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)pyridazin-3-one is sourced from PubChem (CID 10178868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).