3-[(4-fluorophenyl)methyl]-4,5-dimethyl-1H-pyridazin-6-one

C13H13FN2O — CID 141196283

IUPAC3-[(4-fluorophenyl)methyl]-4,5-dimethyl-1H-pyridazin-6-one
SMILESCc1c(Cc2ccc(F)cc2)n[nH]c(=O)c1C
InChIInChI=1S/C13H13FN2O/c1-8-9(2)13(17)16-15-12(8)7-10-3-5-11(14)6-4-10/h3-6H,7H2,1-2H3,(H,16,17)
InChIKeyWDKPLKORYLAKMR-UHFFFAOYSA-N
MW232.26 g/mol
LogP2.12
Rot. Bonds2

About 3-[(4-fluorophenyl)methyl]-4,5-dimethyl-1H-pyridazin-6-one

3-[(4-fluorophenyl)methyl]-4,5-dimethyl-1H-pyridazin-6-one (PubChem CID 141196283) has the molecular formula C13H13FN2O and a molecular weight of 232.26 g/mol. Its IUPAC name is 3-[(4-fluorophenyl)methyl]-4,5-dimethyl-1H-pyridazin-6-one.

Molecular Properties

Compound Name3-[(4-fluorophenyl)methyl]-4,5-dimethyl-1H-pyridazin-6-one
PubChem CID141196283
Molecular FormulaC13H13FN2O
Molecular Weight232.26 g/mol
Exact Mass232.10
IUPAC Name3-[(4-fluorophenyl)methyl]-4,5-dimethyl-1H-pyridazin-6-one
SMILESCc1c(Cc2ccc(F)cc2)n[nH]c(=O)c1C
InChIInChI=1S/C13H13FN2O/c1-8-9(2)13(17)16-15-12(8)7-10-3-5-11(14)6-4-10/h3-6H,7H2,1-2H3,(H,16,17)
InChIKeyWDKPLKORYLAKMR-UHFFFAOYSA-N
XLogP2.12
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.26
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

6-[(4-fluorophenyl)methyl]-3-sulfanylidene-2H-1,2,4-triazin-5-one
CID 82554304
1-[(4-fluorophenyl)methyl]-3,7-dihydrocyclohepta[d]pyridazin-4-one
CID 142826070
2-(dimethylamino)-5-[(4,5-dimethyl-6-oxo-1H-pyridazin-3-yl)methyl]benzoic acid
CID 91055694
5-ethyl-3-[(4-fluorophenyl)methyl]-1H-pyridazin-6-one
CID 141196289
3-[[4-fluoro-3-[4-(3,3,3-trifluoropropanoyl)piperazine-1-carbonyl]phenyl]methyl]-4,5-dimethyl-1H-pyridazin-6-one
CID 68973340
3-[[4-fluoro-3-[4-[(4-fluorophenyl)methyl]-3-oxopiperazine-1-carbonyl]phenyl]methyl]-4,5-dimethyl-1H-pyridazin-6-one;2,2,2-trifluoroacetic acid
CID 171925371
3-[[3-(4-cyclohexylpiperazine-1-carbonyl)-4-fluorophenyl]methyl]-4,5-dimethyl-1H-pyridazin-6-one
CID 59535475
2-[4-[5-[(4,5-dimethyl-6-oxo-1H-pyridazin-3-yl)methyl]-2-fluorobenzoyl]-2-oxopiperazin-1-yl]acetic acid
CID 68506174
3-[[4-fluoro-3-[4-[(2R)-2-methylazetidine-2-carbonyl]piperazine-1-carbonyl]phenyl]methyl]-4,5-dimethyl-1H-pyridazin-6-one
CID 24821031
3-[[3-[4-(1-aminocyclopentanecarbonyl)piperazine-1-carbonyl]-4-fluorophenyl]methyl]-4,5-dimethyl-1H-pyridazin-6-one
CID 68973864
3-[[3-[4-(4-chlorophenyl)-3-oxopiperazine-1-carbonyl]-4-fluorophenyl]methyl]-4,5-dimethyl-1H-pyridazin-6-one
CID 68502453
3-[[4-fluoro-3-[4-[1-(methylamino)cyclopentanecarbonyl]piperazine-1-carbonyl]phenyl]methyl]-4,5-dimethyl-1H-pyridazin-6-one
CID 46230328

Frequently Asked Questions

What is the IUPAC name of 3-[(4-fluorophenyl)methyl]-4,5-dimethyl-1H-pyridazin-6-one?
The IUPAC name of 3-[(4-fluorophenyl)methyl]-4,5-dimethyl-1H-pyridazin-6-one (CID 141196283) is 3-[(4-fluorophenyl)methyl]-4,5-dimethyl-1H-pyridazin-6-one.
What is the SMILES notation for 3-[(4-fluorophenyl)methyl]-4,5-dimethyl-1H-pyridazin-6-one?
The canonical SMILES for 3-[(4-fluorophenyl)methyl]-4,5-dimethyl-1H-pyridazin-6-one is Cc1c(Cc2ccc(F)cc2)n[nH]c(=O)c1C.
What is the InChIKey of 3-[(4-fluorophenyl)methyl]-4,5-dimethyl-1H-pyridazin-6-one?
The InChIKey is WDKPLKORYLAKMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13FN2O/c1-8-9(2)13(17)16-15-12(8)7-10-3-5-11(14)6-4-10/h3-6H,7H2,1-2H3,(H,16,17).
What are the key properties of 3-[(4-fluorophenyl)methyl]-4,5-dimethyl-1H-pyridazin-6-one?
3-[(4-fluorophenyl)methyl]-4,5-dimethyl-1H-pyridazin-6-one has a molecular weight of 232.26 g/mol, XLogP of 2.12, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-fluorophenyl)methyl]-4,5-dimethyl-1H-pyridazin-6-one is sourced from PubChem (CID 141196283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).