3-[3-chloro-2-fluoro-4-(2-hydroxybutoxy)phenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one

C15H18ClFN2O3 — CID 137377995

IUPAC3-[3-chloro-2-fluoro-4-(2-hydroxybutoxy)phenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one
SMILESCCC(O)COc1ccc(C2=NNC(=O)CC2C)c(F)c1Cl
InChIInChI=1S/C15H18ClFN2O3/c1-3-9(20)7-22-11-5-4-10(14(17)13(11)16)15-8(2)6-12(21)18-19-15/h4-5,8-9,20H,3,6-7H2,1-2H3,(H,18,21)
InChIKeyQVHQAMIEXKICTK-UHFFFAOYSA-N
MW328.77 g/mol
LogP2.49
Rot. Bonds5

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

3-[3-chloro-2-fluoro-4-(2-hydroxybutoxy)phenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one (PubChem CID 137377995) has the molecular formula C15H18ClFN2O3 and a molecular weight of 328.77 g/mol. Its IUPAC name is 3-[3-chloro-2-fluoro-4-(2-hydroxybutoxy)phenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one.

Molecular Properties

Compound Name3-[3-chloro-2-fluoro-4-(2-hydroxybutoxy)phenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one
PubChem CID137377995
Molecular FormulaC15H18ClFN2O3
Molecular Weight328.77 g/mol
Exact Mass328.10
IUPAC Name3-[3-chloro-2-fluoro-4-(2-hydroxybutoxy)phenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one
SMILESCCC(O)COc1ccc(C2=NNC(=O)CC2C)c(F)c1Cl
InChIInChI=1S/C15H18ClFN2O3/c1-3-9(20)7-22-11-5-4-10(14(17)13(11)16)15-8(2)6-12(21)18-19-15/h4-5,8-9,20H,3,6-7H2,1-2H3,(H,18,21)
InChIKeyQVHQAMIEXKICTK-UHFFFAOYSA-N
XLogP2.49
TPSA70.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.77
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[3-chloro-2-fluoro-4-(2-hydroxybutoxy)phenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one?
The IUPAC name of 3-[3-chloro-2-fluoro-4-(2-hydroxybutoxy)phenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one (CID 137377995) is 3-[3-chloro-2-fluoro-4-(2-hydroxybutoxy)phenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one.
What is the SMILES notation for 3-[3-chloro-2-fluoro-4-(2-hydroxybutoxy)phenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one?
The canonical SMILES for 3-[3-chloro-2-fluoro-4-(2-hydroxybutoxy)phenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one is CCC(O)COc1ccc(C2=NNC(=O)CC2C)c(F)c1Cl.
What is the InChIKey of 3-[3-chloro-2-fluoro-4-(2-hydroxybutoxy)phenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one?
The InChIKey is QVHQAMIEXKICTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18ClFN2O3/c1-3-9(20)7-22-11-5-4-10(14(17)13(11)16)15-8(2)6-12(21)18-19-15/h4-5,8-9,20H,3,6-7H2,1-2H3,(H,18,21).
What are the key properties of 3-[3-chloro-2-fluoro-4-(2-hydroxybutoxy)phenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one?
3-[3-chloro-2-fluoro-4-(2-hydroxybutoxy)phenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one has a molecular weight of 328.77 g/mol, XLogP of 2.49, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-chloro-2-fluoro-4-(2-hydroxybutoxy)phenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one is sourced from PubChem (CID 137377995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).