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

C17H23FN2O3 — CID 137377932

IUPAC3-[2-fluoro-4-(3-hydroxy-2,2-dimethylpropoxy)-3-methylphenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one
SMILESCc1c(OCC(C)(C)CO)ccc(C2=NNC(=O)CC2C)c1F
InChIInChI=1S/C17H23FN2O3/c1-10-7-14(22)19-20-16(10)12-5-6-13(11(2)15(12)18)23-9-17(3,4)8-21/h5-6,10,21H,7-9H2,1-4H3,(H,19,22)
InChIKeyKRLLJUMHMNWUFR-UHFFFAOYSA-N
MW322.38 g/mol
LogP2.39
Rot. Bonds5

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

3-[2-fluoro-4-(3-hydroxy-2,2-dimethylpropoxy)-3-methylphenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one (PubChem CID 137377932) has the molecular formula C17H23FN2O3 and a molecular weight of 322.38 g/mol. Its IUPAC name is 3-[2-fluoro-4-(3-hydroxy-2,2-dimethylpropoxy)-3-methylphenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one.

Molecular Properties

Compound Name3-[2-fluoro-4-(3-hydroxy-2,2-dimethylpropoxy)-3-methylphenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one
PubChem CID137377932
Molecular FormulaC17H23FN2O3
Molecular Weight322.38 g/mol
Exact Mass322.17
IUPAC Name3-[2-fluoro-4-(3-hydroxy-2,2-dimethylpropoxy)-3-methylphenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one
SMILESCc1c(OCC(C)(C)CO)ccc(C2=NNC(=O)CC2C)c1F
InChIInChI=1S/C17H23FN2O3/c1-10-7-14(22)19-20-16(10)12-5-6-13(11(2)15(12)18)23-9-17(3,4)8-21/h5-6,10,21H,7-9H2,1-4H3,(H,19,22)
InChIKeyKRLLJUMHMNWUFR-UHFFFAOYSA-N
XLogP2.39
TPSA70.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.38
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[2-fluoro-4-(3-hydroxy-2,2-dimethylpropoxy)-3-methylphenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one?
The IUPAC name of 3-[2-fluoro-4-(3-hydroxy-2,2-dimethylpropoxy)-3-methylphenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one (CID 137377932) is 3-[2-fluoro-4-(3-hydroxy-2,2-dimethylpropoxy)-3-methylphenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one.
What is the SMILES notation for 3-[2-fluoro-4-(3-hydroxy-2,2-dimethylpropoxy)-3-methylphenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one?
The canonical SMILES for 3-[2-fluoro-4-(3-hydroxy-2,2-dimethylpropoxy)-3-methylphenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one is Cc1c(OCC(C)(C)CO)ccc(C2=NNC(=O)CC2C)c1F.
What is the InChIKey of 3-[2-fluoro-4-(3-hydroxy-2,2-dimethylpropoxy)-3-methylphenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one?
The InChIKey is KRLLJUMHMNWUFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23FN2O3/c1-10-7-14(22)19-20-16(10)12-5-6-13(11(2)15(12)18)23-9-17(3,4)8-21/h5-6,10,21H,7-9H2,1-4H3,(H,19,22).
What are the key properties of 3-[2-fluoro-4-(3-hydroxy-2,2-dimethylpropoxy)-3-methylphenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one?
3-[2-fluoro-4-(3-hydroxy-2,2-dimethylpropoxy)-3-methylphenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one has a molecular weight of 322.38 g/mol, XLogP of 2.39, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-fluoro-4-(3-hydroxy-2,2-dimethylpropoxy)-3-methylphenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one is sourced from PubChem (CID 137377932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).