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

C13H14ClFN2O3 — CID 137378002

IUPAC3-[3-chloro-2-fluoro-4-(2-hydroxyethoxy)phenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one
SMILESCC1CC(=O)NN=C1c1ccc(OCCO)c(Cl)c1F
InChIInChI=1S/C13H14ClFN2O3/c1-7-6-10(19)16-17-13(7)8-2-3-9(20-5-4-18)11(14)12(8)15/h2-3,7,18H,4-6H2,1H3,(H,16,19)
InChIKeyGWCSBXFVJHWECH-UHFFFAOYSA-N
MW300.72 g/mol
LogP1.71
Rot. Bonds4

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

3-[3-chloro-2-fluoro-4-(2-hydroxyethoxy)phenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one (PubChem CID 137378002) has the molecular formula C13H14ClFN2O3 and a molecular weight of 300.72 g/mol. Its IUPAC name is 3-[3-chloro-2-fluoro-4-(2-hydroxyethoxy)phenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one.

Molecular Properties

Compound Name3-[3-chloro-2-fluoro-4-(2-hydroxyethoxy)phenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one
PubChem CID137378002
Molecular FormulaC13H14ClFN2O3
Molecular Weight300.72 g/mol
Exact Mass300.07
IUPAC Name3-[3-chloro-2-fluoro-4-(2-hydroxyethoxy)phenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one
SMILESCC1CC(=O)NN=C1c1ccc(OCCO)c(Cl)c1F
InChIInChI=1S/C13H14ClFN2O3/c1-7-6-10(19)16-17-13(7)8-2-3-9(20-5-4-18)11(14)12(8)15/h2-3,7,18H,4-6H2,1H3,(H,16,19)
InChIKeyGWCSBXFVJHWECH-UHFFFAOYSA-N
XLogP1.71
TPSA70.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.72
LogP ≤ 51.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[3-chloro-2-fluoro-4-(2-hydroxyethoxy)phenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one?
The IUPAC name of 3-[3-chloro-2-fluoro-4-(2-hydroxyethoxy)phenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one (CID 137378002) is 3-[3-chloro-2-fluoro-4-(2-hydroxyethoxy)phenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one.
What is the SMILES notation for 3-[3-chloro-2-fluoro-4-(2-hydroxyethoxy)phenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one?
The canonical SMILES for 3-[3-chloro-2-fluoro-4-(2-hydroxyethoxy)phenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one is CC1CC(=O)NN=C1c1ccc(OCCO)c(Cl)c1F.
What is the InChIKey of 3-[3-chloro-2-fluoro-4-(2-hydroxyethoxy)phenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one?
The InChIKey is GWCSBXFVJHWECH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClFN2O3/c1-7-6-10(19)16-17-13(7)8-2-3-9(20-5-4-18)11(14)12(8)15/h2-3,7,18H,4-6H2,1H3,(H,16,19).
What are the key properties of 3-[3-chloro-2-fluoro-4-(2-hydroxyethoxy)phenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one?
3-[3-chloro-2-fluoro-4-(2-hydroxyethoxy)phenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one has a molecular weight of 300.72 g/mol, XLogP of 1.71, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-chloro-2-fluoro-4-(2-hydroxyethoxy)phenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one is sourced from PubChem (CID 137378002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).