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

C16H20BrFN2O3 — CID 137377930

IUPAC3-[3-bromo-5-fluoro-4-(3-hydroxy-2,2-dimethylpropoxy)phenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one
SMILESCC1CC(=O)NN=C1c1cc(F)c(OCC(C)(C)CO)c(Br)c1
InChIInChI=1S/C16H20BrFN2O3/c1-9-4-13(22)19-20-14(9)10-5-11(17)15(12(18)6-10)23-8-16(2,3)7-21/h5-6,9,21H,4,7-8H2,1-3H3,(H,19,22)
InChIKeyWANVZSRMIBKWLE-UHFFFAOYSA-N
MW387.25 g/mol
LogP2.85
Rot. Bonds5

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

3-[3-bromo-5-fluoro-4-(3-hydroxy-2,2-dimethylpropoxy)phenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one (PubChem CID 137377930) has the molecular formula C16H20BrFN2O3 and a molecular weight of 387.25 g/mol. Its IUPAC name is 3-[3-bromo-5-fluoro-4-(3-hydroxy-2,2-dimethylpropoxy)phenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one.

Molecular Properties

Compound Name3-[3-bromo-5-fluoro-4-(3-hydroxy-2,2-dimethylpropoxy)phenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one
PubChem CID137377930
Molecular FormulaC16H20BrFN2O3
Molecular Weight387.25 g/mol
Exact Mass386.06
IUPAC Name3-[3-bromo-5-fluoro-4-(3-hydroxy-2,2-dimethylpropoxy)phenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one
SMILESCC1CC(=O)NN=C1c1cc(F)c(OCC(C)(C)CO)c(Br)c1
InChIInChI=1S/C16H20BrFN2O3/c1-9-4-13(22)19-20-14(9)10-5-11(17)15(12(18)6-10)23-8-16(2,3)7-21/h5-6,9,21H,4,7-8H2,1-3H3,(H,19,22)
InChIKeyWANVZSRMIBKWLE-UHFFFAOYSA-N
XLogP2.85
TPSA70.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.25
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[3-bromo-5-fluoro-4-(3-hydroxy-2,2-dimethylpropoxy)phenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one?
The IUPAC name of 3-[3-bromo-5-fluoro-4-(3-hydroxy-2,2-dimethylpropoxy)phenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one (CID 137377930) is 3-[3-bromo-5-fluoro-4-(3-hydroxy-2,2-dimethylpropoxy)phenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one.
What is the SMILES notation for 3-[3-bromo-5-fluoro-4-(3-hydroxy-2,2-dimethylpropoxy)phenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one?
The canonical SMILES for 3-[3-bromo-5-fluoro-4-(3-hydroxy-2,2-dimethylpropoxy)phenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one is CC1CC(=O)NN=C1c1cc(F)c(OCC(C)(C)CO)c(Br)c1.
What is the InChIKey of 3-[3-bromo-5-fluoro-4-(3-hydroxy-2,2-dimethylpropoxy)phenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one?
The InChIKey is WANVZSRMIBKWLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20BrFN2O3/c1-9-4-13(22)19-20-14(9)10-5-11(17)15(12(18)6-10)23-8-16(2,3)7-21/h5-6,9,21H,4,7-8H2,1-3H3,(H,19,22).
What are the key properties of 3-[3-bromo-5-fluoro-4-(3-hydroxy-2,2-dimethylpropoxy)phenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one?
3-[3-bromo-5-fluoro-4-(3-hydroxy-2,2-dimethylpropoxy)phenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one has a molecular weight of 387.25 g/mol, XLogP of 2.85, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-bromo-5-fluoro-4-(3-hydroxy-2,2-dimethylpropoxy)phenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one is sourced from PubChem (CID 137377930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).