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

C15H17ClF2N2O3 — CID 137377937

IUPAC3-[3-chloro-4-(2,2-difluoro-3-hydroxypropoxy)-5-methylphenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one
SMILESCc1cc(C2=NNC(=O)CC2C)cc(Cl)c1OCC(F)(F)CO
InChIInChI=1S/C15H17ClF2N2O3/c1-8-4-12(22)19-20-13(8)10-3-9(2)14(11(16)5-10)23-7-15(17,18)6-21/h3,5,8,21H,4,6-7H2,1-2H3,(H,19,22)
InChIKeyFLWRTLIIBAIWEO-UHFFFAOYSA-N
MW346.76 g/mol
LogP2.51
Rot. Bonds5

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

3-[3-chloro-4-(2,2-difluoro-3-hydroxypropoxy)-5-methylphenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one (PubChem CID 137377937) has the molecular formula C15H17ClF2N2O3 and a molecular weight of 346.76 g/mol. Its IUPAC name is 3-[3-chloro-4-(2,2-difluoro-3-hydroxypropoxy)-5-methylphenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one.

Molecular Properties

Compound Name3-[3-chloro-4-(2,2-difluoro-3-hydroxypropoxy)-5-methylphenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one
PubChem CID137377937
Molecular FormulaC15H17ClF2N2O3
Molecular Weight346.76 g/mol
Exact Mass346.09
IUPAC Name3-[3-chloro-4-(2,2-difluoro-3-hydroxypropoxy)-5-methylphenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one
SMILESCc1cc(C2=NNC(=O)CC2C)cc(Cl)c1OCC(F)(F)CO
InChIInChI=1S/C15H17ClF2N2O3/c1-8-4-12(22)19-20-13(8)10-3-9(2)14(11(16)5-10)23-7-15(17,18)6-21/h3,5,8,21H,4,6-7H2,1-2H3,(H,19,22)
InChIKeyFLWRTLIIBAIWEO-UHFFFAOYSA-N
XLogP2.51
TPSA70.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.76
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 3-[3-chloro-4-(2,2-difluoro-3-hydroxypropoxy)-5-methylphenyl]-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-4-(2,2-difluoro-3-hydroxypropoxy)-5-methylphenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one?
The IUPAC name of 3-[3-chloro-4-(2,2-difluoro-3-hydroxypropoxy)-5-methylphenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one (CID 137377937) is 3-[3-chloro-4-(2,2-difluoro-3-hydroxypropoxy)-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)-5-methylphenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one?
The canonical SMILES for 3-[3-chloro-4-(2,2-difluoro-3-hydroxypropoxy)-5-methylphenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one is Cc1cc(C2=NNC(=O)CC2C)cc(Cl)c1OCC(F)(F)CO.
What is the InChIKey of 3-[3-chloro-4-(2,2-difluoro-3-hydroxypropoxy)-5-methylphenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one?
The InChIKey is FLWRTLIIBAIWEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17ClF2N2O3/c1-8-4-12(22)19-20-13(8)10-3-9(2)14(11(16)5-10)23-7-15(17,18)6-21/h3,5,8,21H,4,6-7H2,1-2H3,(H,19,22).
What are the key properties of 3-[3-chloro-4-(2,2-difluoro-3-hydroxypropoxy)-5-methylphenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one?
3-[3-chloro-4-(2,2-difluoro-3-hydroxypropoxy)-5-methylphenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one has a molecular weight of 346.76 g/mol, XLogP of 2.51, 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)-5-methylphenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one is sourced from PubChem (CID 137377937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).