3-[2,3-difluoro-4-[[1-(hydroxymethyl)cyclopropyl]methoxy]phenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one

C16H18F2N2O3 — CID 137378205

IUPAC3-[2,3-difluoro-4-[[1-(hydroxymethyl)cyclopropyl]methoxy]phenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one
SMILESCC1CC(=O)NN=C1c1ccc(OCC2(CO)CC2)c(F)c1F
InChIInChI=1S/C16H18F2N2O3/c1-9-6-12(22)19-20-15(9)10-2-3-11(14(18)13(10)17)23-8-16(7-21)4-5-16/h2-3,9,21H,4-8H2,1H3,(H,19,22)
InChIKeyHJPUXUMKJALLEQ-UHFFFAOYSA-N
MW324.33 g/mol
LogP1.98
Rot. Bonds5

About 3-[2,3-difluoro-4-[[1-(hydroxymethyl)cyclopropyl]methoxy]phenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one

3-[2,3-difluoro-4-[[1-(hydroxymethyl)cyclopropyl]methoxy]phenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one (PubChem CID 137378205) has the molecular formula C16H18F2N2O3 and a molecular weight of 324.33 g/mol. Its IUPAC name is 3-[2,3-difluoro-4-[[1-(hydroxymethyl)cyclopropyl]methoxy]phenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one.

Molecular Properties

Compound Name3-[2,3-difluoro-4-[[1-(hydroxymethyl)cyclopropyl]methoxy]phenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one
PubChem CID137378205
Molecular FormulaC16H18F2N2O3
Molecular Weight324.33 g/mol
Exact Mass324.13
IUPAC Name3-[2,3-difluoro-4-[[1-(hydroxymethyl)cyclopropyl]methoxy]phenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one
SMILESCC1CC(=O)NN=C1c1ccc(OCC2(CO)CC2)c(F)c1F
InChIInChI=1S/C16H18F2N2O3/c1-9-6-12(22)19-20-15(9)10-2-3-11(14(18)13(10)17)23-8-16(7-21)4-5-16/h2-3,9,21H,4-8H2,1H3,(H,19,22)
InChIKeyHJPUXUMKJALLEQ-UHFFFAOYSA-N
XLogP1.98
TPSA70.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.33
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[2,3-difluoro-4-[[1-(hydroxymethyl)cyclopropyl]methoxy]phenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one?
The IUPAC name of 3-[2,3-difluoro-4-[[1-(hydroxymethyl)cyclopropyl]methoxy]phenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one (CID 137378205) is 3-[2,3-difluoro-4-[[1-(hydroxymethyl)cyclopropyl]methoxy]phenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one.
What is the SMILES notation for 3-[2,3-difluoro-4-[[1-(hydroxymethyl)cyclopropyl]methoxy]phenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one?
The canonical SMILES for 3-[2,3-difluoro-4-[[1-(hydroxymethyl)cyclopropyl]methoxy]phenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one is CC1CC(=O)NN=C1c1ccc(OCC2(CO)CC2)c(F)c1F.
What is the InChIKey of 3-[2,3-difluoro-4-[[1-(hydroxymethyl)cyclopropyl]methoxy]phenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one?
The InChIKey is HJPUXUMKJALLEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18F2N2O3/c1-9-6-12(22)19-20-15(9)10-2-3-11(14(18)13(10)17)23-8-16(7-21)4-5-16/h2-3,9,21H,4-8H2,1H3,(H,19,22).
What are the key properties of 3-[2,3-difluoro-4-[[1-(hydroxymethyl)cyclopropyl]methoxy]phenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one?
3-[2,3-difluoro-4-[[1-(hydroxymethyl)cyclopropyl]methoxy]phenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one has a molecular weight of 324.33 g/mol, XLogP of 1.98, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2,3-difluoro-4-[[1-(hydroxymethyl)cyclopropyl]methoxy]phenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one is sourced from PubChem (CID 137378205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).