5-acetyl-2-ethyl-6-phenyl-4-[4-(trifluoromethoxy)anilino]pyridazin-3-one

C21H18F3N3O3 — CID 69190857

IUPAC5-acetyl-2-ethyl-6-phenyl-4-[4-(trifluoromethoxy)anilino]pyridazin-3-one
SMILESCCn1nc(-c2ccccc2)c(C(C)=O)c(Nc2ccc(OC(F)(F)F)cc2)c1=O
InChIInChI=1S/C21H18F3N3O3/c1-3-27-20(29)19(25-15-9-11-16(12-10-15)30-21(22,23)24)17(13(2)28)18(26-27)14-7-5-4-6-8-14/h4-12,25H,3H2,1-2H3
InChIKeyKCKIMKIUVAWCAQ-UHFFFAOYSA-N
MW417.39 g/mol
LogP4.78
Rot. Bonds6

About 5-acetyl-2-ethyl-6-phenyl-4-[4-(trifluoromethoxy)anilino]pyridazin-3-one

5-acetyl-2-ethyl-6-phenyl-4-[4-(trifluoromethoxy)anilino]pyridazin-3-one (PubChem CID 69190857) has the molecular formula C21H18F3N3O3 and a molecular weight of 417.39 g/mol. Its IUPAC name is 5-acetyl-2-ethyl-6-phenyl-4-[4-(trifluoromethoxy)anilino]pyridazin-3-one.

Molecular Properties

Compound Name5-acetyl-2-ethyl-6-phenyl-4-[4-(trifluoromethoxy)anilino]pyridazin-3-one
PubChem CID69190857
Molecular FormulaC21H18F3N3O3
Molecular Weight417.39 g/mol
Exact Mass417.13
IUPAC Name5-acetyl-2-ethyl-6-phenyl-4-[4-(trifluoromethoxy)anilino]pyridazin-3-one
SMILESCCn1nc(-c2ccccc2)c(C(C)=O)c(Nc2ccc(OC(F)(F)F)cc2)c1=O
InChIInChI=1S/C21H18F3N3O3/c1-3-27-20(29)19(25-15-9-11-16(12-10-15)30-21(22,23)24)17(13(2)28)18(26-27)14-7-5-4-6-8-14/h4-12,25H,3H2,1-2H3
InChIKeyKCKIMKIUVAWCAQ-UHFFFAOYSA-N
XLogP4.78
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.39
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-acetyl-2-ethyl-6-phenyl-4-[4-(trifluoromethoxy)anilino]pyridazin-3-one?
The IUPAC name of 5-acetyl-2-ethyl-6-phenyl-4-[4-(trifluoromethoxy)anilino]pyridazin-3-one (CID 69190857) is 5-acetyl-2-ethyl-6-phenyl-4-[4-(trifluoromethoxy)anilino]pyridazin-3-one.
What is the SMILES notation for 5-acetyl-2-ethyl-6-phenyl-4-[4-(trifluoromethoxy)anilino]pyridazin-3-one?
The canonical SMILES for 5-acetyl-2-ethyl-6-phenyl-4-[4-(trifluoromethoxy)anilino]pyridazin-3-one is CCn1nc(-c2ccccc2)c(C(C)=O)c(Nc2ccc(OC(F)(F)F)cc2)c1=O.
What is the InChIKey of 5-acetyl-2-ethyl-6-phenyl-4-[4-(trifluoromethoxy)anilino]pyridazin-3-one?
The InChIKey is KCKIMKIUVAWCAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F3N3O3/c1-3-27-20(29)19(25-15-9-11-16(12-10-15)30-21(22,23)24)17(13(2)28)18(26-27)14-7-5-4-6-8-14/h4-12,25H,3H2,1-2H3.
What are the key properties of 5-acetyl-2-ethyl-6-phenyl-4-[4-(trifluoromethoxy)anilino]pyridazin-3-one?
5-acetyl-2-ethyl-6-phenyl-4-[4-(trifluoromethoxy)anilino]pyridazin-3-one has a molecular weight of 417.39 g/mol, XLogP of 4.78, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-acetyl-2-ethyl-6-phenyl-4-[4-(trifluoromethoxy)anilino]pyridazin-3-one is sourced from PubChem (CID 69190857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).