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

C17H14F3N3O2 — CID 90234050

IUPAC6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[[4-(trifluoromethyl)phenyl]methyl]pyridazin-3-one
SMILESCc1noc(C)c1-c1ccc(=O)n(Cc2ccc(C(F)(F)F)cc2)n1
InChIInChI=1S/C17H14F3N3O2/c1-10-16(11(2)25-22-10)14-7-8-15(24)23(21-14)9-12-3-5-13(6-4-12)17(18,19)20/h3-8H,9H2,1-2H3
InChIKeyWBDJZGNQZRHSKS-UHFFFAOYSA-N
MW349.31 g/mol
LogP3.58
Rot. Bonds3

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

6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[[4-(trifluoromethyl)phenyl]methyl]pyridazin-3-one (PubChem CID 90234050) has the molecular formula C17H14F3N3O2 and a molecular weight of 349.31 g/mol. Its IUPAC name is 6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[[4-(trifluoromethyl)phenyl]methyl]pyridazin-3-one.

Molecular Properties

Compound Name6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[[4-(trifluoromethyl)phenyl]methyl]pyridazin-3-one
PubChem CID90234050
Molecular FormulaC17H14F3N3O2
Molecular Weight349.31 g/mol
Exact Mass349.10
IUPAC Name6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[[4-(trifluoromethyl)phenyl]methyl]pyridazin-3-one
SMILESCc1noc(C)c1-c1ccc(=O)n(Cc2ccc(C(F)(F)F)cc2)n1
InChIInChI=1S/C17H14F3N3O2/c1-10-16(11(2)25-22-10)14-7-8-15(24)23(21-14)9-12-3-5-13(6-4-12)17(18,19)20/h3-8H,9H2,1-2H3
InChIKeyWBDJZGNQZRHSKS-UHFFFAOYSA-N
XLogP3.58
TPSA60.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.31
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[[4-(trifluoromethyl)phenyl]methyl]pyridazin-3-one?
The IUPAC name of 6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[[4-(trifluoromethyl)phenyl]methyl]pyridazin-3-one (CID 90234050) is 6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[[4-(trifluoromethyl)phenyl]methyl]pyridazin-3-one.
What is the SMILES notation for 6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[[4-(trifluoromethyl)phenyl]methyl]pyridazin-3-one?
The canonical SMILES for 6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[[4-(trifluoromethyl)phenyl]methyl]pyridazin-3-one is Cc1noc(C)c1-c1ccc(=O)n(Cc2ccc(C(F)(F)F)cc2)n1.
What is the InChIKey of 6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[[4-(trifluoromethyl)phenyl]methyl]pyridazin-3-one?
The InChIKey is WBDJZGNQZRHSKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14F3N3O2/c1-10-16(11(2)25-22-10)14-7-8-15(24)23(21-14)9-12-3-5-13(6-4-12)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-[[4-(trifluoromethyl)phenyl]methyl]pyridazin-3-one?
6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[[4-(trifluoromethyl)phenyl]methyl]pyridazin-3-one has a molecular weight of 349.31 g/mol, XLogP of 3.58, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[[4-(trifluoromethyl)phenyl]methyl]pyridazin-3-one is sourced from PubChem (CID 90234050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).