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

C15H16ClF3N2O3 — CID 137377973

IUPAC3-[3-chloro-4-(2,2-difluoro-3-hydroxypropoxy)-2-fluoro-5-methylphenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one
SMILESCc1cc(C2=NNC(=O)CC2C)c(F)c(Cl)c1OCC(F)(F)CO
InChIInChI=1S/C15H16ClF3N2O3/c1-7-4-10(23)20-21-13(7)9-3-8(2)14(11(16)12(9)17)24-6-15(18,19)5-22/h3,7,22H,4-6H2,1-2H3,(H,20,23)
InChIKeyDOUKCVHHKVESMW-UHFFFAOYSA-N
MW364.75 g/mol
LogP2.65
Rot. Bonds5

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

3-[3-chloro-4-(2,2-difluoro-3-hydroxypropoxy)-2-fluoro-5-methylphenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one (PubChem CID 137377973) has the molecular formula C15H16ClF3N2O3 and a molecular weight of 364.75 g/mol. Its IUPAC name is 3-[3-chloro-4-(2,2-difluoro-3-hydroxypropoxy)-2-fluoro-5-methylphenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one.

Molecular Properties

Compound Name3-[3-chloro-4-(2,2-difluoro-3-hydroxypropoxy)-2-fluoro-5-methylphenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one
PubChem CID137377973
Molecular FormulaC15H16ClF3N2O3
Molecular Weight364.75 g/mol
Exact Mass364.08
IUPAC Name3-[3-chloro-4-(2,2-difluoro-3-hydroxypropoxy)-2-fluoro-5-methylphenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one
SMILESCc1cc(C2=NNC(=O)CC2C)c(F)c(Cl)c1OCC(F)(F)CO
InChIInChI=1S/C15H16ClF3N2O3/c1-7-4-10(23)20-21-13(7)9-3-8(2)14(11(16)12(9)17)24-6-15(18,19)5-22/h3,7,22H,4-6H2,1-2H3,(H,20,23)
InChIKeyDOUKCVHHKVESMW-UHFFFAOYSA-N
XLogP2.65
TPSA70.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.75
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[3-chloro-4-(2,2-difluoro-3-hydroxypropoxy)-2-fluoro-5-methylphenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one?
The IUPAC name of 3-[3-chloro-4-(2,2-difluoro-3-hydroxypropoxy)-2-fluoro-5-methylphenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one (CID 137377973) is 3-[3-chloro-4-(2,2-difluoro-3-hydroxypropoxy)-2-fluoro-5-methylphenyl]-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-fluoro-5-methylphenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one?
The canonical SMILES for 3-[3-chloro-4-(2,2-difluoro-3-hydroxypropoxy)-2-fluoro-5-methylphenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one is Cc1cc(C2=NNC(=O)CC2C)c(F)c(Cl)c1OCC(F)(F)CO.
What is the InChIKey of 3-[3-chloro-4-(2,2-difluoro-3-hydroxypropoxy)-2-fluoro-5-methylphenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one?
The InChIKey is DOUKCVHHKVESMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClF3N2O3/c1-7-4-10(23)20-21-13(7)9-3-8(2)14(11(16)12(9)17)24-6-15(18,19)5-22/h3,7,22H,4-6H2,1-2H3,(H,20,23).
What are the key properties of 3-[3-chloro-4-(2,2-difluoro-3-hydroxypropoxy)-2-fluoro-5-methylphenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one?
3-[3-chloro-4-(2,2-difluoro-3-hydroxypropoxy)-2-fluoro-5-methylphenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one has a molecular weight of 364.75 g/mol, XLogP of 2.65, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-chloro-4-(2,2-difluoro-3-hydroxypropoxy)-2-fluoro-5-methylphenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one is sourced from PubChem (CID 137377973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).