2-(2,2-difluoroethyl)-5-hydroxy-4-(2-methylphenyl)-6-propan-2-ylpyridazin-3-one

C16H18F2N2O2 — CID 59400696

IUPAC2-(2,2-difluoroethyl)-5-hydroxy-4-(2-methylphenyl)-6-propan-2-ylpyridazin-3-one
SMILESCc1ccccc1-c1c(O)c(C(C)C)nn(CC(F)F)c1=O
InChIInChI=1S/C16H18F2N2O2/c1-9(2)14-15(21)13(11-7-5-4-6-10(11)3)16(22)20(19-14)8-12(17)18/h4-7,9,12,21H,8H2,1-3H3
InChIKeyCYEMCNQXPRNHHJ-UHFFFAOYSA-N
MW308.33 g/mol
LogP3.31
Rot. Bonds4

About 2-(2,2-difluoroethyl)-5-hydroxy-4-(2-methylphenyl)-6-propan-2-ylpyridazin-3-one

2-(2,2-difluoroethyl)-5-hydroxy-4-(2-methylphenyl)-6-propan-2-ylpyridazin-3-one (PubChem CID 59400696) has the molecular formula C16H18F2N2O2 and a molecular weight of 308.33 g/mol. Its IUPAC name is 2-(2,2-difluoroethyl)-5-hydroxy-4-(2-methylphenyl)-6-propan-2-ylpyridazin-3-one.

Molecular Properties

Compound Name2-(2,2-difluoroethyl)-5-hydroxy-4-(2-methylphenyl)-6-propan-2-ylpyridazin-3-one
PubChem CID59400696
Molecular FormulaC16H18F2N2O2
Molecular Weight308.33 g/mol
Exact Mass308.13
IUPAC Name2-(2,2-difluoroethyl)-5-hydroxy-4-(2-methylphenyl)-6-propan-2-ylpyridazin-3-one
SMILESCc1ccccc1-c1c(O)c(C(C)C)nn(CC(F)F)c1=O
InChIInChI=1S/C16H18F2N2O2/c1-9(2)14-15(21)13(11-7-5-4-6-10(11)3)16(22)20(19-14)8-12(17)18/h4-7,9,12,21H,8H2,1-3H3
InChIKeyCYEMCNQXPRNHHJ-UHFFFAOYSA-N
XLogP3.31
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.33
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(cyclopropylmethyl)-5-hydroxy-4-(2-methylphenyl)-6-propan-2-ylpyridazin-3-one
CID 59400720
carbanide;2-(2,2-difluoroethyl)-6-ethyl-5-hydroxy-4-(2-methylphenyl)pyridazin-3-one;ethane;yttrium
CID 162070584
carbanide;2-[2-(4-chlorophenyl)ethyl]-5-hydroxy-4-(2-methylphenyl)-6-propan-2-ylpyridazin-3-one;ethane;yttrium
CID 159948341
2-cyclobutyl-5-hydroxy-4-(2-methylphenyl)-6-propan-2-ylpyridazin-3-one
CID 59400785
6-[(3-fluorophenyl)methyl]-5-hydroxy-4-(2-methylphenyl)-2-(2-methylpropyl)pyridazin-3-one
CID 59400740
carbanide;6-[2-(4-chlorophenyl)ethyl]-5-hydroxy-4-(2-methylphenyl)-2-(2-methylpropyl)pyridazin-3-one;ethane;yttrium
CID 158470656
2-(cyclopropylmethyl)-5-hydroxy-4-(2-methylphenyl)-6-(2-methylpropyl)pyridazin-3-one
CID 59400754
5-hydroxy-4-(2-methylphenyl)-6-(2-methylpropyl)-2-(2-phenylethyl)pyridazin-3-one
CID 59400751
2-(cyclopropylmethyl)-5-hydroxy-6-methyl-4-(2-methylphenyl)pyridazin-3-one
CID 59400784
2-cyclopropyl-4-(2,2-difluoroethyl)-7-hydroxy-6-(2-methylphenyl)-[1,3]thiazolo[4,5-b]pyridin-5-one
CID 87067874
2-ethyl-6-[(3-fluorophenyl)methyl]-5-hydroxy-4-(2-methylphenyl)pyridazin-3-one
CID 59400764
carbanide;ethane;2-ethyl-6-[(2-fluorophenyl)methyl]-5-hydroxy-4-(2-methylphenyl)pyridazin-3-one;yttrium
CID 161471027

Frequently Asked Questions

What is the IUPAC name of 2-(2,2-difluoroethyl)-5-hydroxy-4-(2-methylphenyl)-6-propan-2-ylpyridazin-3-one?
The IUPAC name of 2-(2,2-difluoroethyl)-5-hydroxy-4-(2-methylphenyl)-6-propan-2-ylpyridazin-3-one (CID 59400696) is 2-(2,2-difluoroethyl)-5-hydroxy-4-(2-methylphenyl)-6-propan-2-ylpyridazin-3-one.
What is the SMILES notation for 2-(2,2-difluoroethyl)-5-hydroxy-4-(2-methylphenyl)-6-propan-2-ylpyridazin-3-one?
The canonical SMILES for 2-(2,2-difluoroethyl)-5-hydroxy-4-(2-methylphenyl)-6-propan-2-ylpyridazin-3-one is Cc1ccccc1-c1c(O)c(C(C)C)nn(CC(F)F)c1=O.
What is the InChIKey of 2-(2,2-difluoroethyl)-5-hydroxy-4-(2-methylphenyl)-6-propan-2-ylpyridazin-3-one?
The InChIKey is CYEMCNQXPRNHHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18F2N2O2/c1-9(2)14-15(21)13(11-7-5-4-6-10(11)3)16(22)20(19-14)8-12(17)18/h4-7,9,12,21H,8H2,1-3H3.
What are the key properties of 2-(2,2-difluoroethyl)-5-hydroxy-4-(2-methylphenyl)-6-propan-2-ylpyridazin-3-one?
2-(2,2-difluoroethyl)-5-hydroxy-4-(2-methylphenyl)-6-propan-2-ylpyridazin-3-one has a molecular weight of 308.33 g/mol, XLogP of 3.31, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2-difluoroethyl)-5-hydroxy-4-(2-methylphenyl)-6-propan-2-ylpyridazin-3-one is sourced from PubChem (CID 59400696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).