6-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)-2-prop-2-ynylpyridazin-3-one

C20H15FN2O3S — CID 10199902

IUPAC6-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)-2-prop-2-ynylpyridazin-3-one
SMILESC#CCn1nc(-c2ccc(F)cc2)c(-c2ccc(S(C)(=O)=O)cc2)cc1=O
InChIInChI=1S/C20H15FN2O3S/c1-3-12-23-19(24)13-18(14-6-10-17(11-7-14)27(2,25)26)20(22-23)15-4-8-16(21)9-5-15/h1,4-11,13H,12H2,2H3
InChIKeyKNMZTBNKEGWGEZ-UHFFFAOYSA-N
MW382.42 g/mol
LogP2.75
Rot. Bonds4

About 6-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)-2-prop-2-ynylpyridazin-3-one

6-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)-2-prop-2-ynylpyridazin-3-one (PubChem CID 10199902) has the molecular formula C20H15FN2O3S and a molecular weight of 382.42 g/mol. Its IUPAC name is 6-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)-2-prop-2-ynylpyridazin-3-one.

Molecular Properties

Compound Name6-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)-2-prop-2-ynylpyridazin-3-one
PubChem CID10199902
Molecular FormulaC20H15FN2O3S
Molecular Weight382.42 g/mol
Exact Mass382.08
IUPAC Name6-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)-2-prop-2-ynylpyridazin-3-one
SMILESC#CCn1nc(-c2ccc(F)cc2)c(-c2ccc(S(C)(=O)=O)cc2)cc1=O
InChIInChI=1S/C20H15FN2O3S/c1-3-12-23-19(24)13-18(14-6-10-17(11-7-14)27(2,25)26)20(22-23)15-4-8-16(21)9-5-15/h1,4-11,13H,12H2,2H3
InChIKeyKNMZTBNKEGWGEZ-UHFFFAOYSA-N
XLogP2.75
TPSA69.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.42
LogP ≤ 52.75
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 6-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)-2-prop-2-ynylpyridazin-3-one?
The IUPAC name of 6-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)-2-prop-2-ynylpyridazin-3-one (CID 10199902) is 6-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)-2-prop-2-ynylpyridazin-3-one.
What is the SMILES notation for 6-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)-2-prop-2-ynylpyridazin-3-one?
The canonical SMILES for 6-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)-2-prop-2-ynylpyridazin-3-one is C#CCn1nc(-c2ccc(F)cc2)c(-c2ccc(S(C)(=O)=O)cc2)cc1=O.
What is the InChIKey of 6-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)-2-prop-2-ynylpyridazin-3-one?
The InChIKey is KNMZTBNKEGWGEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15FN2O3S/c1-3-12-23-19(24)13-18(14-6-10-17(11-7-14)27(2,25)26)20(22-23)15-4-8-16(21)9-5-15/h1,4-11,13H,12H2,2H3.
What are the key properties of 6-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)-2-prop-2-ynylpyridazin-3-one?
6-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)-2-prop-2-ynylpyridazin-3-one has a molecular weight of 382.42 g/mol, XLogP of 2.75, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)-2-prop-2-ynylpyridazin-3-one is sourced from PubChem (CID 10199902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).