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

C16H20ClFN2O3 — CID 137377983

IUPAC3-[5-chloro-2-fluoro-4-(2-hydroxy-2-methylpropoxy)-3-methylphenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one
SMILESCc1c(F)c(C2=NNC(=O)CC2C)cc(Cl)c1OCC(C)(C)O
InChIInChI=1S/C16H20ClFN2O3/c1-8-5-12(21)19-20-14(8)10-6-11(17)15(9(2)13(10)18)23-7-16(3,4)22/h6,8,22H,5,7H2,1-4H3,(H,19,21)
InChIKeyXEPJEZVYYPLDRF-UHFFFAOYSA-N
MW342.80 g/mol
LogP2.80
Rot. Bonds4

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

3-[5-chloro-2-fluoro-4-(2-hydroxy-2-methylpropoxy)-3-methylphenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one (PubChem CID 137377983) has the molecular formula C16H20ClFN2O3 and a molecular weight of 342.80 g/mol. Its IUPAC name is 3-[5-chloro-2-fluoro-4-(2-hydroxy-2-methylpropoxy)-3-methylphenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one.

Molecular Properties

Compound Name3-[5-chloro-2-fluoro-4-(2-hydroxy-2-methylpropoxy)-3-methylphenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one
PubChem CID137377983
Molecular FormulaC16H20ClFN2O3
Molecular Weight342.80 g/mol
Exact Mass342.11
IUPAC Name3-[5-chloro-2-fluoro-4-(2-hydroxy-2-methylpropoxy)-3-methylphenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one
SMILESCc1c(F)c(C2=NNC(=O)CC2C)cc(Cl)c1OCC(C)(C)O
InChIInChI=1S/C16H20ClFN2O3/c1-8-5-12(21)19-20-14(8)10-6-11(17)15(9(2)13(10)18)23-7-16(3,4)22/h6,8,22H,5,7H2,1-4H3,(H,19,21)
InChIKeyXEPJEZVYYPLDRF-UHFFFAOYSA-N
XLogP2.80
TPSA70.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.80
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[5-chloro-2-fluoro-4-(2-hydroxy-2-methylpropoxy)-3-methylphenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one?
The IUPAC name of 3-[5-chloro-2-fluoro-4-(2-hydroxy-2-methylpropoxy)-3-methylphenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one (CID 137377983) is 3-[5-chloro-2-fluoro-4-(2-hydroxy-2-methylpropoxy)-3-methylphenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one.
What is the SMILES notation for 3-[5-chloro-2-fluoro-4-(2-hydroxy-2-methylpropoxy)-3-methylphenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one?
The canonical SMILES for 3-[5-chloro-2-fluoro-4-(2-hydroxy-2-methylpropoxy)-3-methylphenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one is Cc1c(F)c(C2=NNC(=O)CC2C)cc(Cl)c1OCC(C)(C)O.
What is the InChIKey of 3-[5-chloro-2-fluoro-4-(2-hydroxy-2-methylpropoxy)-3-methylphenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one?
The InChIKey is XEPJEZVYYPLDRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20ClFN2O3/c1-8-5-12(21)19-20-14(8)10-6-11(17)15(9(2)13(10)18)23-7-16(3,4)22/h6,8,22H,5,7H2,1-4H3,(H,19,21).
What are the key properties of 3-[5-chloro-2-fluoro-4-(2-hydroxy-2-methylpropoxy)-3-methylphenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one?
3-[5-chloro-2-fluoro-4-(2-hydroxy-2-methylpropoxy)-3-methylphenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one has a molecular weight of 342.80 g/mol, XLogP of 2.80, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-chloro-2-fluoro-4-(2-hydroxy-2-methylpropoxy)-3-methylphenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one is sourced from PubChem (CID 137377983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).