4-chloro-2-(oxan-2-yl)-5-[2-oxo-1-[[2-(trifluoromethyl)phenyl]methyl]-4-pyridinyl]pyridazin-3-one

C22H19ClF3N3O3 — CID 138484118

IUPAC4-chloro-2-(oxan-2-yl)-5-[2-oxo-1-[[2-(trifluoromethyl)phenyl]methyl]-4-pyridinyl]pyridazin-3-one
SMILESO=c1cc(-c2cnn(C3CCCCO3)c(=O)c2Cl)ccn1Cc1ccccc1C(F)(F)F
InChIInChI=1S/C22H19ClF3N3O3/c23-20-16(12-27-29(21(20)31)19-7-3-4-10-32-19)14-8-9-28(18(30)11-14)13-15-5-1-2-6-17(15)22(24,25)26/h1-2,5-6,8-9,11-12,19H,3-4,7,10,13H2
InChIKeyWLXJKGUETQLUPS-UHFFFAOYSA-N
MW465.86 g/mol
LogP4.49
Rot. Bonds4

About 4-chloro-2-(oxan-2-yl)-5-[2-oxo-1-[[2-(trifluoromethyl)phenyl]methyl]-4-pyridinyl]pyridazin-3-one

4-chloro-2-(oxan-2-yl)-5-[2-oxo-1-[[2-(trifluoromethyl)phenyl]methyl]-4-pyridinyl]pyridazin-3-one (PubChem CID 138484118) has the molecular formula C22H19ClF3N3O3 and a molecular weight of 465.86 g/mol. Its IUPAC name is 4-chloro-2-(oxan-2-yl)-5-[2-oxo-1-[[2-(trifluoromethyl)phenyl]methyl]-4-pyridinyl]pyridazin-3-one.

Molecular Properties

Compound Name4-chloro-2-(oxan-2-yl)-5-[2-oxo-1-[[2-(trifluoromethyl)phenyl]methyl]-4-pyridinyl]pyridazin-3-one
PubChem CID138484118
Molecular FormulaC22H19ClF3N3O3
Molecular Weight465.86 g/mol
Exact Mass465.11
IUPAC Name4-chloro-2-(oxan-2-yl)-5-[2-oxo-1-[[2-(trifluoromethyl)phenyl]methyl]-4-pyridinyl]pyridazin-3-one
SMILESO=c1cc(-c2cnn(C3CCCCO3)c(=O)c2Cl)ccn1Cc1ccccc1C(F)(F)F
InChIInChI=1S/C22H19ClF3N3O3/c23-20-16(12-27-29(21(20)31)19-7-3-4-10-32-19)14-8-9-28(18(30)11-14)13-15-5-1-2-6-17(15)22(24,25)26/h1-2,5-6,8-9,11-12,19H,3-4,7,10,13H2
InChIKeyWLXJKGUETQLUPS-UHFFFAOYSA-N
XLogP4.49
TPSA66.12 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.86
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-(oxan-2-yl)-5-[2-oxo-1-[[2-(trifluoromethyl)phenyl]methyl]-4-pyridinyl]pyridazin-3-one?
The IUPAC name of 4-chloro-2-(oxan-2-yl)-5-[2-oxo-1-[[2-(trifluoromethyl)phenyl]methyl]-4-pyridinyl]pyridazin-3-one (CID 138484118) is 4-chloro-2-(oxan-2-yl)-5-[2-oxo-1-[[2-(trifluoromethyl)phenyl]methyl]-4-pyridinyl]pyridazin-3-one.
What is the SMILES notation for 4-chloro-2-(oxan-2-yl)-5-[2-oxo-1-[[2-(trifluoromethyl)phenyl]methyl]-4-pyridinyl]pyridazin-3-one?
The canonical SMILES for 4-chloro-2-(oxan-2-yl)-5-[2-oxo-1-[[2-(trifluoromethyl)phenyl]methyl]-4-pyridinyl]pyridazin-3-one is O=c1cc(-c2cnn(C3CCCCO3)c(=O)c2Cl)ccn1Cc1ccccc1C(F)(F)F.
What is the InChIKey of 4-chloro-2-(oxan-2-yl)-5-[2-oxo-1-[[2-(trifluoromethyl)phenyl]methyl]-4-pyridinyl]pyridazin-3-one?
The InChIKey is WLXJKGUETQLUPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClF3N3O3/c23-20-16(12-27-29(21(20)31)19-7-3-4-10-32-19)14-8-9-28(18(30)11-14)13-15-5-1-2-6-17(15)22(24,25)26/h1-2,5-6,8-9,11-12,19H,3-4,7,10,13H2.
What are the key properties of 4-chloro-2-(oxan-2-yl)-5-[2-oxo-1-[[2-(trifluoromethyl)phenyl]methyl]-4-pyridinyl]pyridazin-3-one?
4-chloro-2-(oxan-2-yl)-5-[2-oxo-1-[[2-(trifluoromethyl)phenyl]methyl]-4-pyridinyl]pyridazin-3-one has a molecular weight of 465.86 g/mol, XLogP of 4.49, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-(oxan-2-yl)-5-[2-oxo-1-[[2-(trifluoromethyl)phenyl]methyl]-4-pyridinyl]pyridazin-3-one is sourced from PubChem (CID 138484118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).