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

C16H20ClFN2O3 — CID 137377980

IUPAC(4R)-3-[3-chloro-2-fluoro-4-(3-hydroxy-2,2-dimethylpropoxy)phenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one
SMILESC[C@@H]1CC(=O)NN=C1c1ccc(OCC(C)(C)CO)c(Cl)c1F
InChIInChI=1S/C16H20ClFN2O3/c1-9-6-12(22)19-20-15(9)10-4-5-11(13(17)14(10)18)23-8-16(2,3)7-21/h4-5,9,21H,6-8H2,1-3H3,(H,19,22)/t9-/m1/s1
InChIKeyRUXXCSVBRCYFIS-SECBINFHSA-N
MW342.80 g/mol
LogP2.74
Rot. Bonds5

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

(4R)-3-[3-chloro-2-fluoro-4-(3-hydroxy-2,2-dimethylpropoxy)phenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one (PubChem CID 137377980) has the molecular formula C16H20ClFN2O3 and a molecular weight of 342.80 g/mol. Its IUPAC name is (4R)-3-[3-chloro-2-fluoro-4-(3-hydroxy-2,2-dimethylpropoxy)phenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one.

Molecular Properties

Compound Name(4R)-3-[3-chloro-2-fluoro-4-(3-hydroxy-2,2-dimethylpropoxy)phenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one
PubChem CID137377980
Molecular FormulaC16H20ClFN2O3
Molecular Weight342.80 g/mol
Exact Mass342.11
IUPAC Name(4R)-3-[3-chloro-2-fluoro-4-(3-hydroxy-2,2-dimethylpropoxy)phenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one
SMILESC[C@@H]1CC(=O)NN=C1c1ccc(OCC(C)(C)CO)c(Cl)c1F
InChIInChI=1S/C16H20ClFN2O3/c1-9-6-12(22)19-20-15(9)10-4-5-11(13(17)14(10)18)23-8-16(2,3)7-21/h4-5,9,21H,6-8H2,1-3H3,(H,19,22)/t9-/m1/s1
InChIKeyRUXXCSVBRCYFIS-SECBINFHSA-N
XLogP2.74
TPSA70.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.80
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4R)-3-[3-chloro-2-fluoro-4-(3-hydroxy-2,2-dimethylpropoxy)phenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one?
The IUPAC name of (4R)-3-[3-chloro-2-fluoro-4-(3-hydroxy-2,2-dimethylpropoxy)phenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one (CID 137377980) is (4R)-3-[3-chloro-2-fluoro-4-(3-hydroxy-2,2-dimethylpropoxy)phenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one.
What is the SMILES notation for (4R)-3-[3-chloro-2-fluoro-4-(3-hydroxy-2,2-dimethylpropoxy)phenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one?
The canonical SMILES for (4R)-3-[3-chloro-2-fluoro-4-(3-hydroxy-2,2-dimethylpropoxy)phenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one is C[C@@H]1CC(=O)NN=C1c1ccc(OCC(C)(C)CO)c(Cl)c1F.
What is the InChIKey of (4R)-3-[3-chloro-2-fluoro-4-(3-hydroxy-2,2-dimethylpropoxy)phenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one?
The InChIKey is RUXXCSVBRCYFIS-SECBINFHSA-N. The full InChI is InChI=1S/C16H20ClFN2O3/c1-9-6-12(22)19-20-15(9)10-4-5-11(13(17)14(10)18)23-8-16(2,3)7-21/h4-5,9,21H,6-8H2,1-3H3,(H,19,22)/t9-/m1/s1.
What are the key properties of (4R)-3-[3-chloro-2-fluoro-4-(3-hydroxy-2,2-dimethylpropoxy)phenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one?
(4R)-3-[3-chloro-2-fluoro-4-(3-hydroxy-2,2-dimethylpropoxy)phenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one has a molecular weight of 342.80 g/mol, XLogP of 2.74, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-3-[3-chloro-2-fluoro-4-(3-hydroxy-2,2-dimethylpropoxy)phenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one is sourced from PubChem (CID 137377980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).