6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[[2-(trifluoromethoxy)phenyl]methyl]pyridazin-3-one

C17H14F3N3O3 — CID 76683423

IUPAC6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[[2-(trifluoromethoxy)phenyl]methyl]pyridazin-3-one
SMILESCc1noc(C)c1-c1ccc(=O)n(Cc2ccccc2OC(F)(F)F)n1
InChIInChI=1S/C17H14F3N3O3/c1-10-16(11(2)26-22-10)13-7-8-15(24)23(21-13)9-12-5-3-4-6-14(12)25-17(18,19)20/h3-8H,9H2,1-2H3
InChIKeyKSGDAOJCBXASDM-UHFFFAOYSA-N
MW365.31 g/mol
LogP3.46
Rot. Bonds4

About 6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[[2-(trifluoromethoxy)phenyl]methyl]pyridazin-3-one

6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[[2-(trifluoromethoxy)phenyl]methyl]pyridazin-3-one (PubChem CID 76683423) has the molecular formula C17H14F3N3O3 and a molecular weight of 365.31 g/mol. Its IUPAC name is 6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[[2-(trifluoromethoxy)phenyl]methyl]pyridazin-3-one.

Molecular Properties

Compound Name6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[[2-(trifluoromethoxy)phenyl]methyl]pyridazin-3-one
PubChem CID76683423
Molecular FormulaC17H14F3N3O3
Molecular Weight365.31 g/mol
Exact Mass365.10
IUPAC Name6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[[2-(trifluoromethoxy)phenyl]methyl]pyridazin-3-one
SMILESCc1noc(C)c1-c1ccc(=O)n(Cc2ccccc2OC(F)(F)F)n1
InChIInChI=1S/C17H14F3N3O3/c1-10-16(11(2)26-22-10)13-7-8-15(24)23(21-13)9-12-5-3-4-6-14(12)25-17(18,19)20/h3-8H,9H2,1-2H3
InChIKeyKSGDAOJCBXASDM-UHFFFAOYSA-N
XLogP3.46
TPSA70.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.31
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[[2-(trifluoromethoxy)phenyl]methyl]pyridazin-3-one?
The IUPAC name of 6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[[2-(trifluoromethoxy)phenyl]methyl]pyridazin-3-one (CID 76683423) is 6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[[2-(trifluoromethoxy)phenyl]methyl]pyridazin-3-one.
What is the SMILES notation for 6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[[2-(trifluoromethoxy)phenyl]methyl]pyridazin-3-one?
The canonical SMILES for 6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[[2-(trifluoromethoxy)phenyl]methyl]pyridazin-3-one is Cc1noc(C)c1-c1ccc(=O)n(Cc2ccccc2OC(F)(F)F)n1.
What is the InChIKey of 6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[[2-(trifluoromethoxy)phenyl]methyl]pyridazin-3-one?
The InChIKey is KSGDAOJCBXASDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14F3N3O3/c1-10-16(11(2)26-22-10)13-7-8-15(24)23(21-13)9-12-5-3-4-6-14(12)25-17(18,19)20/h3-8H,9H2,1-2H3.
What are the key properties of 6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[[2-(trifluoromethoxy)phenyl]methyl]pyridazin-3-one?
6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[[2-(trifluoromethoxy)phenyl]methyl]pyridazin-3-one has a molecular weight of 365.31 g/mol, XLogP of 3.46, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[[2-(trifluoromethoxy)phenyl]methyl]pyridazin-3-one is sourced from PubChem (CID 76683423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).