5-phenyl-1-propan-2-yl-3-[3-(trifluoromethyl)phenyl]pyridazin-4-one

C20H17F3N2O — CID 21446922

IUPAC5-phenyl-1-propan-2-yl-3-[3-(trifluoromethyl)phenyl]pyridazin-4-one
SMILESCC(C)n1cc(-c2ccccc2)c(=O)c(-c2cccc(C(F)(F)F)c2)n1
InChIInChI=1S/C20H17F3N2O/c1-13(2)25-12-17(14-7-4-3-5-8-14)19(26)18(24-25)15-9-6-10-16(11-15)20(21,22)23/h3-13H,1-2H3
InChIKeyXNLZPLSVDWREON-UHFFFAOYSA-N
MW358.36 g/mol
LogP5.18
Rot. Bonds3

About 5-phenyl-1-propan-2-yl-3-[3-(trifluoromethyl)phenyl]pyridazin-4-one

5-phenyl-1-propan-2-yl-3-[3-(trifluoromethyl)phenyl]pyridazin-4-one (PubChem CID 21446922) has the molecular formula C20H17F3N2O and a molecular weight of 358.36 g/mol. Its IUPAC name is 5-phenyl-1-propan-2-yl-3-[3-(trifluoromethyl)phenyl]pyridazin-4-one.

Molecular Properties

Compound Name5-phenyl-1-propan-2-yl-3-[3-(trifluoromethyl)phenyl]pyridazin-4-one
PubChem CID21446922
Molecular FormulaC20H17F3N2O
Molecular Weight358.36 g/mol
Exact Mass358.13
IUPAC Name5-phenyl-1-propan-2-yl-3-[3-(trifluoromethyl)phenyl]pyridazin-4-one
SMILESCC(C)n1cc(-c2ccccc2)c(=O)c(-c2cccc(C(F)(F)F)c2)n1
InChIInChI=1S/C20H17F3N2O/c1-13(2)25-12-17(14-7-4-3-5-8-14)19(26)18(24-25)15-9-6-10-16(11-15)20(21,22)23/h3-13H,1-2H3
InChIKeyXNLZPLSVDWREON-UHFFFAOYSA-N
XLogP5.18
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.36
LogP ≤ 55.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-phenyl-1-propan-2-yl-3-[3-(trifluoromethyl)phenyl]pyridazin-4-one?
The IUPAC name of 5-phenyl-1-propan-2-yl-3-[3-(trifluoromethyl)phenyl]pyridazin-4-one (CID 21446922) is 5-phenyl-1-propan-2-yl-3-[3-(trifluoromethyl)phenyl]pyridazin-4-one.
What is the SMILES notation for 5-phenyl-1-propan-2-yl-3-[3-(trifluoromethyl)phenyl]pyridazin-4-one?
The canonical SMILES for 5-phenyl-1-propan-2-yl-3-[3-(trifluoromethyl)phenyl]pyridazin-4-one is CC(C)n1cc(-c2ccccc2)c(=O)c(-c2cccc(C(F)(F)F)c2)n1.
What is the InChIKey of 5-phenyl-1-propan-2-yl-3-[3-(trifluoromethyl)phenyl]pyridazin-4-one?
The InChIKey is XNLZPLSVDWREON-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F3N2O/c1-13(2)25-12-17(14-7-4-3-5-8-14)19(26)18(24-25)15-9-6-10-16(11-15)20(21,22)23/h3-13H,1-2H3.
What are the key properties of 5-phenyl-1-propan-2-yl-3-[3-(trifluoromethyl)phenyl]pyridazin-4-one?
5-phenyl-1-propan-2-yl-3-[3-(trifluoromethyl)phenyl]pyridazin-4-one has a molecular weight of 358.36 g/mol, XLogP of 5.18, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-phenyl-1-propan-2-yl-3-[3-(trifluoromethyl)phenyl]pyridazin-4-one is sourced from PubChem (CID 21446922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).