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

C14H16F2N2O3 — CID 137378044

IUPAC(4R)-3-[3,5-difluoro-4-(3-hydroxypropoxy)phenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one
SMILESC[C@@H]1CC(=O)NN=C1c1cc(F)c(OCCCO)c(F)c1
InChIInChI=1S/C14H16F2N2O3/c1-8-5-12(20)17-18-13(8)9-6-10(15)14(11(16)7-9)21-4-2-3-19/h6-8,19H,2-5H2,1H3,(H,17,20)/t8-/m1/s1
InChIKeyHMORTVOKNVUBTB-MRVPVSSYSA-N
MW298.29 g/mol
LogP1.59
Rot. Bonds5

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

(4R)-3-[3,5-difluoro-4-(3-hydroxypropoxy)phenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one (PubChem CID 137378044) has the molecular formula C14H16F2N2O3 and a molecular weight of 298.29 g/mol. Its IUPAC name is (4R)-3-[3,5-difluoro-4-(3-hydroxypropoxy)phenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one.

Molecular Properties

Compound Name(4R)-3-[3,5-difluoro-4-(3-hydroxypropoxy)phenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one
PubChem CID137378044
Molecular FormulaC14H16F2N2O3
Molecular Weight298.29 g/mol
Exact Mass298.11
IUPAC Name(4R)-3-[3,5-difluoro-4-(3-hydroxypropoxy)phenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one
SMILESC[C@@H]1CC(=O)NN=C1c1cc(F)c(OCCCO)c(F)c1
InChIInChI=1S/C14H16F2N2O3/c1-8-5-12(20)17-18-13(8)9-6-10(15)14(11(16)7-9)21-4-2-3-19/h6-8,19H,2-5H2,1H3,(H,17,20)/t8-/m1/s1
InChIKeyHMORTVOKNVUBTB-MRVPVSSYSA-N
XLogP1.59
TPSA70.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.29
LogP ≤ 51.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3(2H)-Pyridazinone, 4,5-dihydro-6-(4-propoxyphenyl)-
CID 217732
N-[(Z)-1-(4-ethoxyphenyl)ethylideneamino]-2-phenylacetamide
CID 5399435
6-(4-butoxyphenyl)-4,5-dihydropyridazin-3(2H)-one
CID 12004848
6-(4-Methoxyphenyl)-4,5-dihydropyridazin-3(2H)-one
CID 689109
3(2H)-Pyridazinone, 4,5-dihydro-5-(hydroxymethyl)-6-(p-methoxyphenyl)-
CID 3024605
6-[(E)-2-(4-ethoxyphenyl)ethenyl]-4,5-dihydro-3(2H)-pyridazinone
CID 1471677
6-[4-(3-Methylbutoxy)phenyl]-4,5-dihydropyridazin-3-ol
CID 919451
6-(4-ethoxyphenyl)-4,5-dihydropyridazin-3(2H)-one
CID 225254
Domipizone
CID 208852
3-(4-Methoxyphenyl)-1,4,5,6-tetrahydrodiazepin-7-one
CID 134147146
(R)-6-(2,3-Difluoro-4-(2-hydroxy-2-methylpropoxy)phenyl)-5-methyl-4,5-dihydropyridazin-3(2H)-one
CID 137378218
US11897867, Example 52
CID 137463063

Frequently Asked Questions

What is the IUPAC name of (4R)-3-[3,5-difluoro-4-(3-hydroxypropoxy)phenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one?
The IUPAC name of (4R)-3-[3,5-difluoro-4-(3-hydroxypropoxy)phenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one (CID 137378044) is (4R)-3-[3,5-difluoro-4-(3-hydroxypropoxy)phenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one.
What is the SMILES notation for (4R)-3-[3,5-difluoro-4-(3-hydroxypropoxy)phenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one?
The canonical SMILES for (4R)-3-[3,5-difluoro-4-(3-hydroxypropoxy)phenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one is C[C@@H]1CC(=O)NN=C1c1cc(F)c(OCCCO)c(F)c1.
What is the InChIKey of (4R)-3-[3,5-difluoro-4-(3-hydroxypropoxy)phenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one?
The InChIKey is HMORTVOKNVUBTB-MRVPVSSYSA-N. The full InChI is InChI=1S/C14H16F2N2O3/c1-8-5-12(20)17-18-13(8)9-6-10(15)14(11(16)7-9)21-4-2-3-19/h6-8,19H,2-5H2,1H3,(H,17,20)/t8-/m1/s1.
What are the key properties of (4R)-3-[3,5-difluoro-4-(3-hydroxypropoxy)phenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one?
(4R)-3-[3,5-difluoro-4-(3-hydroxypropoxy)phenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one has a molecular weight of 298.29 g/mol, XLogP of 1.59, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-3-[3,5-difluoro-4-(3-hydroxypropoxy)phenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one is sourced from PubChem (CID 137378044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).