6-(4-chlorophenyl)-2-(4-fluorobut-2-ynyl)-4,5-dihydropyridazin-3-one

C14H12ClFN2O — CID 18917074

IUPAC6-(4-chlorophenyl)-2-(4-fluorobut-2-ynyl)-4,5-dihydropyridazin-3-one
SMILESO=C1CCC(c2ccc(Cl)cc2)=NN1CC#CCF
InChIInChI=1S/C14H12ClFN2O/c15-12-5-3-11(4-6-12)13-7-8-14(19)18(17-13)10-2-1-9-16/h3-6H,7-10H2
InChIKeyXLJDFNMOTQCXNJ-UHFFFAOYSA-N
MW278.71 g/mol
LogP2.64
Rot. Bonds2

About 6-(4-chlorophenyl)-2-(4-fluorobut-2-ynyl)-4,5-dihydropyridazin-3-one

6-(4-chlorophenyl)-2-(4-fluorobut-2-ynyl)-4,5-dihydropyridazin-3-one (PubChem CID 18917074) has the molecular formula C14H12ClFN2O and a molecular weight of 278.71 g/mol. Its IUPAC name is 6-(4-chlorophenyl)-2-(4-fluorobut-2-ynyl)-4,5-dihydropyridazin-3-one.

Molecular Properties

Compound Name6-(4-chlorophenyl)-2-(4-fluorobut-2-ynyl)-4,5-dihydropyridazin-3-one
PubChem CID18917074
Molecular FormulaC14H12ClFN2O
Molecular Weight278.71 g/mol
Exact Mass278.06
IUPAC Name6-(4-chlorophenyl)-2-(4-fluorobut-2-ynyl)-4,5-dihydropyridazin-3-one
SMILESO=C1CCC(c2ccc(Cl)cc2)=NN1CC#CCF
InChIInChI=1S/C14H12ClFN2O/c15-12-5-3-11(4-6-12)13-7-8-14(19)18(17-13)10-2-1-9-16/h3-6H,7-10H2
InChIKeyXLJDFNMOTQCXNJ-UHFFFAOYSA-N
XLogP2.64
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.71
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-chlorophenyl)-2-(4-fluorobut-2-ynyl)-4,5-dihydropyridazin-3-one?
The IUPAC name of 6-(4-chlorophenyl)-2-(4-fluorobut-2-ynyl)-4,5-dihydropyridazin-3-one (CID 18917074) is 6-(4-chlorophenyl)-2-(4-fluorobut-2-ynyl)-4,5-dihydropyridazin-3-one.
What is the SMILES notation for 6-(4-chlorophenyl)-2-(4-fluorobut-2-ynyl)-4,5-dihydropyridazin-3-one?
The canonical SMILES for 6-(4-chlorophenyl)-2-(4-fluorobut-2-ynyl)-4,5-dihydropyridazin-3-one is O=C1CCC(c2ccc(Cl)cc2)=NN1CC#CCF.
What is the InChIKey of 6-(4-chlorophenyl)-2-(4-fluorobut-2-ynyl)-4,5-dihydropyridazin-3-one?
The InChIKey is XLJDFNMOTQCXNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClFN2O/c15-12-5-3-11(4-6-12)13-7-8-14(19)18(17-13)10-2-1-9-16/h3-6H,7-10H2.
What are the key properties of 6-(4-chlorophenyl)-2-(4-fluorobut-2-ynyl)-4,5-dihydropyridazin-3-one?
6-(4-chlorophenyl)-2-(4-fluorobut-2-ynyl)-4,5-dihydropyridazin-3-one has a molecular weight of 278.71 g/mol, XLogP of 2.64, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-chlorophenyl)-2-(4-fluorobut-2-ynyl)-4,5-dihydropyridazin-3-one is sourced from PubChem (CID 18917074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).