3-[3-chloro-2-fluoro-4-(3-hydroxy-2,2-dimethylpropoxy)-5-methylphenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one

C17H22ClFN2O3 — CID 137377969

IUPAC3-[3-chloro-2-fluoro-4-(3-hydroxy-2,2-dimethylpropoxy)-5-methylphenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one
SMILESCc1cc(C2=NNC(=O)CC2C)c(F)c(Cl)c1OCC(C)(C)CO
InChIInChI=1S/C17H22ClFN2O3/c1-9-6-12(23)20-21-15(9)11-5-10(2)16(13(18)14(11)19)24-8-17(3,4)7-22/h5,9,22H,6-8H2,1-4H3,(H,20,23)
InChIKeyHHIWLXCPLBXJOL-UHFFFAOYSA-N
MW356.83 g/mol
LogP3.04
Rot. Bonds5

About 3-[3-chloro-2-fluoro-4-(3-hydroxy-2,2-dimethylpropoxy)-5-methylphenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one

3-[3-chloro-2-fluoro-4-(3-hydroxy-2,2-dimethylpropoxy)-5-methylphenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one (PubChem CID 137377969) has the molecular formula C17H22ClFN2O3 and a molecular weight of 356.83 g/mol. Its IUPAC name is 3-[3-chloro-2-fluoro-4-(3-hydroxy-2,2-dimethylpropoxy)-5-methylphenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one.

Molecular Properties

Compound Name3-[3-chloro-2-fluoro-4-(3-hydroxy-2,2-dimethylpropoxy)-5-methylphenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one
PubChem CID137377969
Molecular FormulaC17H22ClFN2O3
Molecular Weight356.83 g/mol
Exact Mass356.13
IUPAC Name3-[3-chloro-2-fluoro-4-(3-hydroxy-2,2-dimethylpropoxy)-5-methylphenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one
SMILESCc1cc(C2=NNC(=O)CC2C)c(F)c(Cl)c1OCC(C)(C)CO
InChIInChI=1S/C17H22ClFN2O3/c1-9-6-12(23)20-21-15(9)11-5-10(2)16(13(18)14(11)19)24-8-17(3,4)7-22/h5,9,22H,6-8H2,1-4H3,(H,20,23)
InChIKeyHHIWLXCPLBXJOL-UHFFFAOYSA-N
XLogP3.04
TPSA70.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.83
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[3-chloro-2-fluoro-4-(3-hydroxy-2,2-dimethylpropoxy)-5-methylphenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one?
The IUPAC name of 3-[3-chloro-2-fluoro-4-(3-hydroxy-2,2-dimethylpropoxy)-5-methylphenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one (CID 137377969) is 3-[3-chloro-2-fluoro-4-(3-hydroxy-2,2-dimethylpropoxy)-5-methylphenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one.
What is the SMILES notation for 3-[3-chloro-2-fluoro-4-(3-hydroxy-2,2-dimethylpropoxy)-5-methylphenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one?
The canonical SMILES for 3-[3-chloro-2-fluoro-4-(3-hydroxy-2,2-dimethylpropoxy)-5-methylphenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one is Cc1cc(C2=NNC(=O)CC2C)c(F)c(Cl)c1OCC(C)(C)CO.
What is the InChIKey of 3-[3-chloro-2-fluoro-4-(3-hydroxy-2,2-dimethylpropoxy)-5-methylphenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one?
The InChIKey is HHIWLXCPLBXJOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22ClFN2O3/c1-9-6-12(23)20-21-15(9)11-5-10(2)16(13(18)14(11)19)24-8-17(3,4)7-22/h5,9,22H,6-8H2,1-4H3,(H,20,23).
What are the key properties of 3-[3-chloro-2-fluoro-4-(3-hydroxy-2,2-dimethylpropoxy)-5-methylphenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one?
3-[3-chloro-2-fluoro-4-(3-hydroxy-2,2-dimethylpropoxy)-5-methylphenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one has a molecular weight of 356.83 g/mol, XLogP of 3.04, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-chloro-2-fluoro-4-(3-hydroxy-2,2-dimethylpropoxy)-5-methylphenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one is sourced from PubChem (CID 137377969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).