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

C14H15ClF2N2O4 — CID 137378182

IUPAC3-[3-chloro-4-(2,2-difluoro-3-hydroxypropoxy)-2-hydroxyphenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one
SMILESCC1CC(=O)NN=C1c1ccc(OCC(F)(F)CO)c(Cl)c1O
InChIInChI=1S/C14H15ClF2N2O4/c1-7-4-10(21)18-19-12(7)8-2-3-9(11(15)13(8)22)23-6-14(16,17)5-20/h2-3,7,20,22H,4-6H2,1H3,(H,18,21)
InChIKeyNEWQVLGGLFNZGZ-UHFFFAOYSA-N
MW348.73 g/mol
LogP1.91
Rot. Bonds5

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

3-[3-chloro-4-(2,2-difluoro-3-hydroxypropoxy)-2-hydroxyphenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one (PubChem CID 137378182) has the molecular formula C14H15ClF2N2O4 and a molecular weight of 348.73 g/mol. Its IUPAC name is 3-[3-chloro-4-(2,2-difluoro-3-hydroxypropoxy)-2-hydroxyphenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one.

Molecular Properties

Compound Name3-[3-chloro-4-(2,2-difluoro-3-hydroxypropoxy)-2-hydroxyphenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one
PubChem CID137378182
Molecular FormulaC14H15ClF2N2O4
Molecular Weight348.73 g/mol
Exact Mass348.07
IUPAC Name3-[3-chloro-4-(2,2-difluoro-3-hydroxypropoxy)-2-hydroxyphenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one
SMILESCC1CC(=O)NN=C1c1ccc(OCC(F)(F)CO)c(Cl)c1O
InChIInChI=1S/C14H15ClF2N2O4/c1-7-4-10(21)18-19-12(7)8-2-3-9(11(15)13(8)22)23-6-14(16,17)5-20/h2-3,7,20,22H,4-6H2,1H3,(H,18,21)
InChIKeyNEWQVLGGLFNZGZ-UHFFFAOYSA-N
XLogP1.91
TPSA91.15 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.73
LogP ≤ 51.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[3-chloro-4-(2,2-difluoro-3-hydroxypropoxy)-2-hydroxyphenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one?
The IUPAC name of 3-[3-chloro-4-(2,2-difluoro-3-hydroxypropoxy)-2-hydroxyphenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one (CID 137378182) is 3-[3-chloro-4-(2,2-difluoro-3-hydroxypropoxy)-2-hydroxyphenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one.
What is the SMILES notation for 3-[3-chloro-4-(2,2-difluoro-3-hydroxypropoxy)-2-hydroxyphenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one?
The canonical SMILES for 3-[3-chloro-4-(2,2-difluoro-3-hydroxypropoxy)-2-hydroxyphenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one is CC1CC(=O)NN=C1c1ccc(OCC(F)(F)CO)c(Cl)c1O.
What is the InChIKey of 3-[3-chloro-4-(2,2-difluoro-3-hydroxypropoxy)-2-hydroxyphenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one?
The InChIKey is NEWQVLGGLFNZGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClF2N2O4/c1-7-4-10(21)18-19-12(7)8-2-3-9(11(15)13(8)22)23-6-14(16,17)5-20/h2-3,7,20,22H,4-6H2,1H3,(H,18,21).
What are the key properties of 3-[3-chloro-4-(2,2-difluoro-3-hydroxypropoxy)-2-hydroxyphenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one?
3-[3-chloro-4-(2,2-difluoro-3-hydroxypropoxy)-2-hydroxyphenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one has a molecular weight of 348.73 g/mol, XLogP of 1.91, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-chloro-4-(2,2-difluoro-3-hydroxypropoxy)-2-hydroxyphenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one is sourced from PubChem (CID 137378182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).