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

C15H17ClF2N2O3 — CID 137377975

IUPAC3-[3-chloro-2,5-difluoro-4-(2-hydroxy-2-methylpropoxy)phenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one
SMILESCC1CC(=O)NN=C1c1cc(F)c(OCC(C)(C)O)c(Cl)c1F
InChIInChI=1S/C15H17ClF2N2O3/c1-7-4-10(21)19-20-13(7)8-5-9(17)14(11(16)12(8)18)23-6-15(2,3)22/h5,7,22H,4,6H2,1-3H3,(H,19,21)
InChIKeyLXYVJGSKSZCQLZ-UHFFFAOYSA-N
MW346.76 g/mol
LogP2.63
Rot. Bonds4

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

3-[3-chloro-2,5-difluoro-4-(2-hydroxy-2-methylpropoxy)phenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one (PubChem CID 137377975) has the molecular formula C15H17ClF2N2O3 and a molecular weight of 346.76 g/mol. Its IUPAC name is 3-[3-chloro-2,5-difluoro-4-(2-hydroxy-2-methylpropoxy)phenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one.

Molecular Properties

Compound Name3-[3-chloro-2,5-difluoro-4-(2-hydroxy-2-methylpropoxy)phenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one
PubChem CID137377975
Molecular FormulaC15H17ClF2N2O3
Molecular Weight346.76 g/mol
Exact Mass346.09
IUPAC Name3-[3-chloro-2,5-difluoro-4-(2-hydroxy-2-methylpropoxy)phenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one
SMILESCC1CC(=O)NN=C1c1cc(F)c(OCC(C)(C)O)c(Cl)c1F
InChIInChI=1S/C15H17ClF2N2O3/c1-7-4-10(21)19-20-13(7)8-5-9(17)14(11(16)12(8)18)23-6-15(2,3)22/h5,7,22H,4,6H2,1-3H3,(H,19,21)
InChIKeyLXYVJGSKSZCQLZ-UHFFFAOYSA-N
XLogP2.63
TPSA70.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.76
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-[3-chloro-2,5-difluoro-4-(2-hydroxy-2-methylpropoxy)phenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[3-chloro-2,5-difluoro-4-(2-hydroxy-2-methylpropoxy)phenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one?
The IUPAC name of 3-[3-chloro-2,5-difluoro-4-(2-hydroxy-2-methylpropoxy)phenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one (CID 137377975) is 3-[3-chloro-2,5-difluoro-4-(2-hydroxy-2-methylpropoxy)phenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one.
What is the SMILES notation for 3-[3-chloro-2,5-difluoro-4-(2-hydroxy-2-methylpropoxy)phenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one?
The canonical SMILES for 3-[3-chloro-2,5-difluoro-4-(2-hydroxy-2-methylpropoxy)phenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one is CC1CC(=O)NN=C1c1cc(F)c(OCC(C)(C)O)c(Cl)c1F.
What is the InChIKey of 3-[3-chloro-2,5-difluoro-4-(2-hydroxy-2-methylpropoxy)phenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one?
The InChIKey is LXYVJGSKSZCQLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17ClF2N2O3/c1-7-4-10(21)19-20-13(7)8-5-9(17)14(11(16)12(8)18)23-6-15(2,3)22/h5,7,22H,4,6H2,1-3H3,(H,19,21).
What are the key properties of 3-[3-chloro-2,5-difluoro-4-(2-hydroxy-2-methylpropoxy)phenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one?
3-[3-chloro-2,5-difluoro-4-(2-hydroxy-2-methylpropoxy)phenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one has a molecular weight of 346.76 g/mol, XLogP of 2.63, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-chloro-2,5-difluoro-4-(2-hydroxy-2-methylpropoxy)phenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one is sourced from PubChem (CID 137377975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).