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

C14H11F3N2O2 — CID 58072182

IUPAC3-propanoyl-1-[3-(trifluoromethyl)phenyl]pyridazin-4-one
SMILESCCC(=O)c1nn(-c2cccc(C(F)(F)F)c2)ccc1=O
InChIInChI=1S/C14H11F3N2O2/c1-2-11(20)13-12(21)6-7-19(18-13)10-5-3-4-9(8-10)14(15,16)17/h3-8H,2H2,1H3
InChIKeyMVDCKBMQRSFULZ-UHFFFAOYSA-N
MW296.25 g/mol
LogP2.84
Rot. Bonds3

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

3-propanoyl-1-[3-(trifluoromethyl)phenyl]pyridazin-4-one (PubChem CID 58072182) has the molecular formula C14H11F3N2O2 and a molecular weight of 296.25 g/mol. Its IUPAC name is 3-propanoyl-1-[3-(trifluoromethyl)phenyl]pyridazin-4-one.

Molecular Properties

Compound Name3-propanoyl-1-[3-(trifluoromethyl)phenyl]pyridazin-4-one
PubChem CID58072182
Molecular FormulaC14H11F3N2O2
Molecular Weight296.25 g/mol
Exact Mass296.08
IUPAC Name3-propanoyl-1-[3-(trifluoromethyl)phenyl]pyridazin-4-one
SMILESCCC(=O)c1nn(-c2cccc(C(F)(F)F)c2)ccc1=O
InChIInChI=1S/C14H11F3N2O2/c1-2-11(20)13-12(21)6-7-19(18-13)10-5-3-4-9(8-10)14(15,16)17/h3-8H,2H2,1H3
InChIKeyMVDCKBMQRSFULZ-UHFFFAOYSA-N
XLogP2.84
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.25
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

6-Methyl-4-oxo-1-(3-(trifluoromethyl)phenyl)-1,4-dihydropyridazine-3-carboxylic acid
CID 4962738
3-[3-(Dimethylamino)acryloyl]-1-(4-fluorophenyl)-1,4-dihydropyridazin-4-one
CID 5704001
4-oxo-N-phenyl-1-[3-(trifluoromethyl)phenyl]-1,4-dihydro-3-pyridazinecarboxamide
CID 1481283
Methyl 4-oxo-1-[3-(trifluoromethyl)phenyl]-1,4-dihydro-3-pyridazinecarboxylate
CID 1481306
1,4-Dihydro-4-oxo-1-(3-(trifluoromethyl)phenyl)-3-pyridazinecarboxylic acid
CID 1481309
Methyl 1-(4-methylphenyl)-4-oxo-1,4-dihydropyridazine-3-carboxylate
CID 1481292
4-Oxo-1-(m-tolyl)-1,4-dihydropyridazine-3-carboxylic acid
CID 8071716
4(1H)-Pyridazinone, 3-methoxy-6-methyl-1-(3-(trifluoromethyl)phenyl)-
CID 3073145
4(1H)-Pyridazinone, 3-methoxy-1-(3-(trifluoromethyl)phenyl)-
CID 3073152
N-methyl-1-(4-methylphenyl)-4-oxo-1,4-dihydro-3-pyridazinecarboxamide
CID 1481294
3-[3-(dimethylamino)prop-2-enoyl]-1-[4-(trifluoromethyl)phenyl]pyridazin-4(1H)-one
CID 2745040
3-((E)-3-Dimethylamino-acryloyl)-1-(4-trifluoromethyl-phenyl)-1H-pyridazin-4-one
CID 5704110

Frequently Asked Questions

What is the IUPAC name of 3-propanoyl-1-[3-(trifluoromethyl)phenyl]pyridazin-4-one?
The IUPAC name of 3-propanoyl-1-[3-(trifluoromethyl)phenyl]pyridazin-4-one (CID 58072182) is 3-propanoyl-1-[3-(trifluoromethyl)phenyl]pyridazin-4-one.
What is the SMILES notation for 3-propanoyl-1-[3-(trifluoromethyl)phenyl]pyridazin-4-one?
The canonical SMILES for 3-propanoyl-1-[3-(trifluoromethyl)phenyl]pyridazin-4-one is CCC(=O)c1nn(-c2cccc(C(F)(F)F)c2)ccc1=O.
What is the InChIKey of 3-propanoyl-1-[3-(trifluoromethyl)phenyl]pyridazin-4-one?
The InChIKey is MVDCKBMQRSFULZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11F3N2O2/c1-2-11(20)13-12(21)6-7-19(18-13)10-5-3-4-9(8-10)14(15,16)17/h3-8H,2H2,1H3.
What are the key properties of 3-propanoyl-1-[3-(trifluoromethyl)phenyl]pyridazin-4-one?
3-propanoyl-1-[3-(trifluoromethyl)phenyl]pyridazin-4-one has a molecular weight of 296.25 g/mol, XLogP of 2.84, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-propanoyl-1-[3-(trifluoromethyl)phenyl]pyridazin-4-one is sourced from PubChem (CID 58072182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).