3-ethoxy-6-methyl-1-[3-(trifluoromethyl)phenyl]pyridazin-4-one

C14H13F3N2O2 — CID 3073147

IUPAC3-ethoxy-6-methyl-1-[3-(trifluoromethyl)phenyl]pyridazin-4-one
SMILESCCOc1nn(-c2cccc(C(F)(F)F)c2)c(C)cc1=O
InChIInChI=1S/C14H13F3N2O2/c1-3-21-13-12(20)7-9(2)19(18-13)11-6-4-5-10(8-11)14(15,16)17/h4-8H,3H2,1-2H3
InChIKeyJLIJWYCKJBEEFJ-UHFFFAOYSA-N
MW298.26 g/mol
LogP2.96
Rot. Bonds3

About 3-ethoxy-6-methyl-1-[3-(trifluoromethyl)phenyl]pyridazin-4-one

3-ethoxy-6-methyl-1-[3-(trifluoromethyl)phenyl]pyridazin-4-one (PubChem CID 3073147) has the molecular formula C14H13F3N2O2 and a molecular weight of 298.26 g/mol. Its IUPAC name is 3-ethoxy-6-methyl-1-[3-(trifluoromethyl)phenyl]pyridazin-4-one.

Molecular Properties

Compound Name3-ethoxy-6-methyl-1-[3-(trifluoromethyl)phenyl]pyridazin-4-one
PubChem CID3073147
Molecular FormulaC14H13F3N2O2
Molecular Weight298.26 g/mol
Exact Mass298.09
IUPAC Name3-ethoxy-6-methyl-1-[3-(trifluoromethyl)phenyl]pyridazin-4-one
SMILESCCOc1nn(-c2cccc(C(F)(F)F)c2)c(C)cc1=O
InChIInChI=1S/C14H13F3N2O2/c1-3-21-13-12(20)7-9(2)19(18-13)11-6-4-5-10(8-11)14(15,16)17/h4-8H,3H2,1-2H3
InChIKeyJLIJWYCKJBEEFJ-UHFFFAOYSA-N
XLogP2.96
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.26
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-ethoxy-6-methyl-1-[3-(trifluoromethyl)phenyl]pyridazin-4-one?
The IUPAC name of 3-ethoxy-6-methyl-1-[3-(trifluoromethyl)phenyl]pyridazin-4-one (CID 3073147) is 3-ethoxy-6-methyl-1-[3-(trifluoromethyl)phenyl]pyridazin-4-one.
What is the SMILES notation for 3-ethoxy-6-methyl-1-[3-(trifluoromethyl)phenyl]pyridazin-4-one?
The canonical SMILES for 3-ethoxy-6-methyl-1-[3-(trifluoromethyl)phenyl]pyridazin-4-one is CCOc1nn(-c2cccc(C(F)(F)F)c2)c(C)cc1=O.
What is the InChIKey of 3-ethoxy-6-methyl-1-[3-(trifluoromethyl)phenyl]pyridazin-4-one?
The InChIKey is JLIJWYCKJBEEFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13F3N2O2/c1-3-21-13-12(20)7-9(2)19(18-13)11-6-4-5-10(8-11)14(15,16)17/h4-8H,3H2,1-2H3.
What are the key properties of 3-ethoxy-6-methyl-1-[3-(trifluoromethyl)phenyl]pyridazin-4-one?
3-ethoxy-6-methyl-1-[3-(trifluoromethyl)phenyl]pyridazin-4-one has a molecular weight of 298.26 g/mol, XLogP of 2.96, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethoxy-6-methyl-1-[3-(trifluoromethyl)phenyl]pyridazin-4-one is sourced from PubChem (CID 3073147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).