4-chloro-2-methyl-5-[[3-(2,2,2-trifluoroethoxy)phenyl]methylamino]pyridazin-3-one

C14H13ClF3N3O2 — CID 71940045

IUPAC4-chloro-2-methyl-5-[[3-(2,2,2-trifluoroethoxy)phenyl]methylamino]pyridazin-3-one
SMILESCn1ncc(NCc2cccc(OCC(F)(F)F)c2)c(Cl)c1=O
InChIInChI=1S/C14H13ClF3N3O2/c1-21-13(22)12(15)11(7-20-21)19-6-9-3-2-4-10(5-9)23-8-14(16,17)18/h2-5,7,19H,6,8H2,1H3
InChIKeyOJKSYRGUJIWKRL-UHFFFAOYSA-N
MW347.72 g/mol
LogP2.99
Rot. Bonds5

About 4-chloro-2-methyl-5-[[3-(2,2,2-trifluoroethoxy)phenyl]methylamino]pyridazin-3-one

4-chloro-2-methyl-5-[[3-(2,2,2-trifluoroethoxy)phenyl]methylamino]pyridazin-3-one (PubChem CID 71940045) has the molecular formula C14H13ClF3N3O2 and a molecular weight of 347.72 g/mol. Its IUPAC name is 4-chloro-2-methyl-5-[[3-(2,2,2-trifluoroethoxy)phenyl]methylamino]pyridazin-3-one.

Molecular Properties

Compound Name4-chloro-2-methyl-5-[[3-(2,2,2-trifluoroethoxy)phenyl]methylamino]pyridazin-3-one
PubChem CID71940045
Molecular FormulaC14H13ClF3N3O2
Molecular Weight347.72 g/mol
Exact Mass347.06
IUPAC Name4-chloro-2-methyl-5-[[3-(2,2,2-trifluoroethoxy)phenyl]methylamino]pyridazin-3-one
SMILESCn1ncc(NCc2cccc(OCC(F)(F)F)c2)c(Cl)c1=O
InChIInChI=1S/C14H13ClF3N3O2/c1-21-13(22)12(15)11(7-20-21)19-6-9-3-2-4-10(5-9)23-8-14(16,17)18/h2-5,7,19H,6,8H2,1H3
InChIKeyOJKSYRGUJIWKRL-UHFFFAOYSA-N
XLogP2.99
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.72
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-methyl-5-[[3-(2,2,2-trifluoroethoxy)phenyl]methylamino]pyridazin-3-one?
The IUPAC name of 4-chloro-2-methyl-5-[[3-(2,2,2-trifluoroethoxy)phenyl]methylamino]pyridazin-3-one (CID 71940045) is 4-chloro-2-methyl-5-[[3-(2,2,2-trifluoroethoxy)phenyl]methylamino]pyridazin-3-one.
What is the SMILES notation for 4-chloro-2-methyl-5-[[3-(2,2,2-trifluoroethoxy)phenyl]methylamino]pyridazin-3-one?
The canonical SMILES for 4-chloro-2-methyl-5-[[3-(2,2,2-trifluoroethoxy)phenyl]methylamino]pyridazin-3-one is Cn1ncc(NCc2cccc(OCC(F)(F)F)c2)c(Cl)c1=O.
What is the InChIKey of 4-chloro-2-methyl-5-[[3-(2,2,2-trifluoroethoxy)phenyl]methylamino]pyridazin-3-one?
The InChIKey is OJKSYRGUJIWKRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClF3N3O2/c1-21-13(22)12(15)11(7-20-21)19-6-9-3-2-4-10(5-9)23-8-14(16,17)18/h2-5,7,19H,6,8H2,1H3.
What are the key properties of 4-chloro-2-methyl-5-[[3-(2,2,2-trifluoroethoxy)phenyl]methylamino]pyridazin-3-one?
4-chloro-2-methyl-5-[[3-(2,2,2-trifluoroethoxy)phenyl]methylamino]pyridazin-3-one has a molecular weight of 347.72 g/mol, XLogP of 2.99, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-methyl-5-[[3-(2,2,2-trifluoroethoxy)phenyl]methylamino]pyridazin-3-one is sourced from PubChem (CID 71940045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).