3-ethynyl-1-[3-(trifluoromethyl)phenyl]pyridazin-4-one

C13H7F3N2O — CID 58072339

IUPAC3-ethynyl-1-[3-(trifluoromethyl)phenyl]pyridazin-4-one
SMILESC#Cc1nn(-c2cccc(C(F)(F)F)c2)ccc1=O
InChIInChI=1S/C13H7F3N2O/c1-2-11-12(19)6-7-18(17-11)10-5-3-4-9(8-10)13(14,15)16/h1,3-8H
InChIKeyRERPYQDDTSLCNY-UHFFFAOYSA-N
MW264.21 g/mol
LogP2.23
Rot. Bonds1

About 3-ethynyl-1-[3-(trifluoromethyl)phenyl]pyridazin-4-one

3-ethynyl-1-[3-(trifluoromethyl)phenyl]pyridazin-4-one (PubChem CID 58072339) has the molecular formula C13H7F3N2O and a molecular weight of 264.21 g/mol. Its IUPAC name is 3-ethynyl-1-[3-(trifluoromethyl)phenyl]pyridazin-4-one.

Molecular Properties

Compound Name3-ethynyl-1-[3-(trifluoromethyl)phenyl]pyridazin-4-one
PubChem CID58072339
Molecular FormulaC13H7F3N2O
Molecular Weight264.21 g/mol
Exact Mass264.05
IUPAC Name3-ethynyl-1-[3-(trifluoromethyl)phenyl]pyridazin-4-one
SMILESC#Cc1nn(-c2cccc(C(F)(F)F)c2)ccc1=O
InChIInChI=1S/C13H7F3N2O/c1-2-11-12(19)6-7-18(17-11)10-5-3-4-9(8-10)13(14,15)16/h1,3-8H
InChIKeyRERPYQDDTSLCNY-UHFFFAOYSA-N
XLogP2.23
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.21
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(1-phenylpyrazol-3-yl)-1-[3-(trifluoromethyl)phenyl]pyridazin-4-one
CID 1479691
4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxamide
CID 59436157
3-[1-(2-fluorophenyl)pyrazol-3-yl]-1-[3-(trifluoromethyl)phenyl]pyridazin-4-one
CID 1479697
3-(2-phenylpyrazol-3-yl)-1-[3-(trifluoromethyl)phenyl]pyridazin-4-one
CID 46219819
5-oxo-2-[3-(trifluoromethyl)phenyl]-1,2,4-triazine-6-carbonitrile
CID 1492957
3-[2-(3-methylphenyl)pyrazol-3-yl]-1-[3-(trifluoromethyl)phenyl]pyridazin-4-one
CID 66710696
N-(dimethylaminomethylidene)-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxamide
CID 59436171
3-[2-(2-methylphenyl)pyrazol-3-yl]-1-[3-(trifluoromethyl)phenyl]pyridazin-4-one
CID 59436228
3-[C-(2-aminoethenyl)-N-(4-chlorophenyl)carbonimidoyl]-1-[3-(trifluoromethyl)phenyl]pyridazin-4-one
CID 173483429
3-(2-benzylpyrazol-3-yl)-1-[3-(trifluoromethyl)phenyl]pyridazin-4-one
CID 58072397
3-[C-(benzotriazol-1-yl)-N-phenylcarbonimidoyl]-1-[3-(trifluoromethyl)phenyl]pyridazin-4-one
CID 59436266
5-methyl-1-[3-(trifluoromethyl)phenyl]pyridazin-4-one
CID 162542331

Frequently Asked Questions

What is the IUPAC name of 3-ethynyl-1-[3-(trifluoromethyl)phenyl]pyridazin-4-one?
The IUPAC name of 3-ethynyl-1-[3-(trifluoromethyl)phenyl]pyridazin-4-one (CID 58072339) is 3-ethynyl-1-[3-(trifluoromethyl)phenyl]pyridazin-4-one.
What is the SMILES notation for 3-ethynyl-1-[3-(trifluoromethyl)phenyl]pyridazin-4-one?
The canonical SMILES for 3-ethynyl-1-[3-(trifluoromethyl)phenyl]pyridazin-4-one is C#Cc1nn(-c2cccc(C(F)(F)F)c2)ccc1=O.
What is the InChIKey of 3-ethynyl-1-[3-(trifluoromethyl)phenyl]pyridazin-4-one?
The InChIKey is RERPYQDDTSLCNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7F3N2O/c1-2-11-12(19)6-7-18(17-11)10-5-3-4-9(8-10)13(14,15)16/h1,3-8H.
What are the key properties of 3-ethynyl-1-[3-(trifluoromethyl)phenyl]pyridazin-4-one?
3-ethynyl-1-[3-(trifluoromethyl)phenyl]pyridazin-4-one has a molecular weight of 264.21 g/mol, XLogP of 2.23, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethynyl-1-[3-(trifluoromethyl)phenyl]pyridazin-4-one is sourced from PubChem (CID 58072339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).