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

C14H15ClF2N2O3 — CID 137377977

IUPAC3-[3-chloro-2,5-difluoro-4-(3-hydroxypropoxy)phenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one
SMILESCC1CC(=O)NN=C1c1cc(F)c(OCCCO)c(Cl)c1F
InChIInChI=1S/C14H15ClF2N2O3/c1-7-5-10(21)18-19-13(7)8-6-9(16)14(11(15)12(8)17)22-4-2-3-20/h6-7,20H,2-5H2,1H3,(H,18,21)
InChIKeyKZSGHHOXCHTYKR-UHFFFAOYSA-N
MW332.73 g/mol
LogP2.24
Rot. Bonds5

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

3-[3-chloro-2,5-difluoro-4-(3-hydroxypropoxy)phenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one (PubChem CID 137377977) has the molecular formula C14H15ClF2N2O3 and a molecular weight of 332.73 g/mol. Its IUPAC name is 3-[3-chloro-2,5-difluoro-4-(3-hydroxypropoxy)phenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one.

Molecular Properties

Compound Name3-[3-chloro-2,5-difluoro-4-(3-hydroxypropoxy)phenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one
PubChem CID137377977
Molecular FormulaC14H15ClF2N2O3
Molecular Weight332.73 g/mol
Exact Mass332.07
IUPAC Name3-[3-chloro-2,5-difluoro-4-(3-hydroxypropoxy)phenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one
SMILESCC1CC(=O)NN=C1c1cc(F)c(OCCCO)c(Cl)c1F
InChIInChI=1S/C14H15ClF2N2O3/c1-7-5-10(21)18-19-13(7)8-6-9(16)14(11(15)12(8)17)22-4-2-3-20/h6-7,20H,2-5H2,1H3,(H,18,21)
InChIKeyKZSGHHOXCHTYKR-UHFFFAOYSA-N
XLogP2.24
TPSA70.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.73
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

3-[3-chloro-4-(2,2-difluoro-3-hydroxypropoxy)-5-methylphenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one
CID 137377937
3-(3-chloro-2,5-difluoro-4-methoxyphenyl)-4-methyl-4,5-dihydro-1H-pyridazin-6-one
CID 137377944
3-[3-chloro-2-fluoro-4-[[(1S,2S)-2-(hydroxymethyl)cyclopropyl]methoxy]phenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one
CID 137377951
3-[3-chloro-5-fluoro-4-(3-hydroxy-2,2-dimethylpropoxy)phenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one
CID 137377954
3-[3-chloro-2-fluoro-4-(3-hydroxy-2,2-dimethylpropoxy)-5-methylphenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one
CID 137377969
3-[3-chloro-4-(2,2-difluoro-3-hydroxypropoxy)-2-fluoro-5-methylphenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one
CID 137377973
3-[3-chloro-2-fluoro-4-(2-hydroxypropoxy)-5-methylphenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one
CID 137377974
3-[3-chloro-2,5-difluoro-4-(2-hydroxy-2-methylpropoxy)phenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one
CID 137377975
(4R)-3-[3-chloro-2-fluoro-4-(3-hydroxy-2,2-dimethylpropoxy)phenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one
CID 137377980
3-[5-chloro-2-fluoro-4-(2-hydroxy-2-methylpropoxy)-3-methylphenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one
CID 137377983
[3-[2-chloro-3-fluoro-4-(4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl)phenoxy]-2,2-difluoropropyl] methanesulfonate
CID 137377986
3-[3-fluoro-4-(3-hydroxypropoxy)-5-methylphenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one
CID 137377988

Frequently Asked Questions

What is the IUPAC name of 3-[3-chloro-2,5-difluoro-4-(3-hydroxypropoxy)phenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one?
The IUPAC name of 3-[3-chloro-2,5-difluoro-4-(3-hydroxypropoxy)phenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one (CID 137377977) is 3-[3-chloro-2,5-difluoro-4-(3-hydroxypropoxy)phenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one.
What is the SMILES notation for 3-[3-chloro-2,5-difluoro-4-(3-hydroxypropoxy)phenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one?
The canonical SMILES for 3-[3-chloro-2,5-difluoro-4-(3-hydroxypropoxy)phenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one is CC1CC(=O)NN=C1c1cc(F)c(OCCCO)c(Cl)c1F.
What is the InChIKey of 3-[3-chloro-2,5-difluoro-4-(3-hydroxypropoxy)phenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one?
The InChIKey is KZSGHHOXCHTYKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClF2N2O3/c1-7-5-10(21)18-19-13(7)8-6-9(16)14(11(15)12(8)17)22-4-2-3-20/h6-7,20H,2-5H2,1H3,(H,18,21).
What are the key properties of 3-[3-chloro-2,5-difluoro-4-(3-hydroxypropoxy)phenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one?
3-[3-chloro-2,5-difluoro-4-(3-hydroxypropoxy)phenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one has a molecular weight of 332.73 g/mol, XLogP of 2.24, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-chloro-2,5-difluoro-4-(3-hydroxypropoxy)phenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one is sourced from PubChem (CID 137377977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).