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

C23H22F3N3O3 — CID 138471637

IUPAC5-[5-methyl-2-oxo-1-[[2-(trifluoromethyl)phenyl]methyl]-4-pyridinyl]-2-(oxan-2-yl)pyridazin-3-one
SMILESCc1cn(Cc2ccccc2C(F)(F)F)c(=O)cc1-c1cnn(C2CCCCO2)c(=O)c1
InChIInChI=1S/C23H22F3N3O3/c1-15-13-28(14-16-6-2-3-7-19(16)23(24,25)26)20(30)11-18(15)17-10-21(31)29(27-12-17)22-8-4-5-9-32-22/h2-3,6-7,10-13,22H,4-5,8-9,14H2,1H3
InChIKeyYNQCKIWQKVPJRY-UHFFFAOYSA-N
MW445.44 g/mol
LogP4.15
Rot. Bonds4

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

5-[5-methyl-2-oxo-1-[[2-(trifluoromethyl)phenyl]methyl]-4-pyridinyl]-2-(oxan-2-yl)pyridazin-3-one (PubChem CID 138471637) has the molecular formula C23H22F3N3O3 and a molecular weight of 445.44 g/mol. Its IUPAC name is 5-[5-methyl-2-oxo-1-[[2-(trifluoromethyl)phenyl]methyl]-4-pyridinyl]-2-(oxan-2-yl)pyridazin-3-one.

Molecular Properties

Compound Name5-[5-methyl-2-oxo-1-[[2-(trifluoromethyl)phenyl]methyl]-4-pyridinyl]-2-(oxan-2-yl)pyridazin-3-one
PubChem CID138471637
Molecular FormulaC23H22F3N3O3
Molecular Weight445.44 g/mol
Exact Mass445.16
IUPAC Name5-[5-methyl-2-oxo-1-[[2-(trifluoromethyl)phenyl]methyl]-4-pyridinyl]-2-(oxan-2-yl)pyridazin-3-one
SMILESCc1cn(Cc2ccccc2C(F)(F)F)c(=O)cc1-c1cnn(C2CCCCO2)c(=O)c1
InChIInChI=1S/C23H22F3N3O3/c1-15-13-28(14-16-6-2-3-7-19(16)23(24,25)26)20(30)11-18(15)17-10-21(31)29(27-12-17)22-8-4-5-9-32-22/h2-3,6-7,10-13,22H,4-5,8-9,14H2,1H3
InChIKeyYNQCKIWQKVPJRY-UHFFFAOYSA-N
XLogP4.15
TPSA66.12 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.44
LogP ≤ 54.15
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 5-[5-methyl-2-oxo-1-[[2-(trifluoromethyl)phenyl]methyl]-4-pyridinyl]-2-(oxan-2-yl)pyridazin-3-one?
The IUPAC name of 5-[5-methyl-2-oxo-1-[[2-(trifluoromethyl)phenyl]methyl]-4-pyridinyl]-2-(oxan-2-yl)pyridazin-3-one (CID 138471637) is 5-[5-methyl-2-oxo-1-[[2-(trifluoromethyl)phenyl]methyl]-4-pyridinyl]-2-(oxan-2-yl)pyridazin-3-one.
What is the SMILES notation for 5-[5-methyl-2-oxo-1-[[2-(trifluoromethyl)phenyl]methyl]-4-pyridinyl]-2-(oxan-2-yl)pyridazin-3-one?
The canonical SMILES for 5-[5-methyl-2-oxo-1-[[2-(trifluoromethyl)phenyl]methyl]-4-pyridinyl]-2-(oxan-2-yl)pyridazin-3-one is Cc1cn(Cc2ccccc2C(F)(F)F)c(=O)cc1-c1cnn(C2CCCCO2)c(=O)c1.
What is the InChIKey of 5-[5-methyl-2-oxo-1-[[2-(trifluoromethyl)phenyl]methyl]-4-pyridinyl]-2-(oxan-2-yl)pyridazin-3-one?
The InChIKey is YNQCKIWQKVPJRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F3N3O3/c1-15-13-28(14-16-6-2-3-7-19(16)23(24,25)26)20(30)11-18(15)17-10-21(31)29(27-12-17)22-8-4-5-9-32-22/h2-3,6-7,10-13,22H,4-5,8-9,14H2,1H3.
What are the key properties of 5-[5-methyl-2-oxo-1-[[2-(trifluoromethyl)phenyl]methyl]-4-pyridinyl]-2-(oxan-2-yl)pyridazin-3-one?
5-[5-methyl-2-oxo-1-[[2-(trifluoromethyl)phenyl]methyl]-4-pyridinyl]-2-(oxan-2-yl)pyridazin-3-one has a molecular weight of 445.44 g/mol, XLogP of 4.15, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-methyl-2-oxo-1-[[2-(trifluoromethyl)phenyl]methyl]-4-pyridinyl]-2-(oxan-2-yl)pyridazin-3-one is sourced from PubChem (CID 138471637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).