2-[(5-tert-butyl-1,3,4-oxadiazol-2-yl)methyl]-6-cyclopropyl-4-(trifluoromethyl)pyridazin-3-one

C15H17F3N4O2 — CID 56816557

IUPAC2-[(5-tert-butyl-1,3,4-oxadiazol-2-yl)methyl]-6-cyclopropyl-4-(trifluoromethyl)pyridazin-3-one
SMILESCC(C)(C)c1nnc(Cn2nc(C3CC3)cc(C(F)(F)F)c2=O)o1
InChIInChI=1S/C15H17F3N4O2/c1-14(2,3)13-20-19-11(24-13)7-22-12(23)9(15(16,17)18)6-10(21-22)8-4-5-8/h6,8H,4-5,7H2,1-3H3
InChIKeyJIQZQRLDYUAAOH-UHFFFAOYSA-N
MW342.32 g/mol
LogP2.87
Rot. Bonds3

About 2-[(5-tert-butyl-1,3,4-oxadiazol-2-yl)methyl]-6-cyclopropyl-4-(trifluoromethyl)pyridazin-3-one

2-[(5-tert-butyl-1,3,4-oxadiazol-2-yl)methyl]-6-cyclopropyl-4-(trifluoromethyl)pyridazin-3-one (PubChem CID 56816557) has the molecular formula C15H17F3N4O2 and a molecular weight of 342.32 g/mol. Its IUPAC name is 2-[(5-tert-butyl-1,3,4-oxadiazol-2-yl)methyl]-6-cyclopropyl-4-(trifluoromethyl)pyridazin-3-one.

Molecular Properties

Compound Name2-[(5-tert-butyl-1,3,4-oxadiazol-2-yl)methyl]-6-cyclopropyl-4-(trifluoromethyl)pyridazin-3-one
PubChem CID56816557
Molecular FormulaC15H17F3N4O2
Molecular Weight342.32 g/mol
Exact Mass342.13
IUPAC Name2-[(5-tert-butyl-1,3,4-oxadiazol-2-yl)methyl]-6-cyclopropyl-4-(trifluoromethyl)pyridazin-3-one
SMILESCC(C)(C)c1nnc(Cn2nc(C3CC3)cc(C(F)(F)F)c2=O)o1
InChIInChI=1S/C15H17F3N4O2/c1-14(2,3)13-20-19-11(24-13)7-22-12(23)9(15(16,17)18)6-10(21-22)8-4-5-8/h6,8H,4-5,7H2,1-3H3
InChIKeyJIQZQRLDYUAAOH-UHFFFAOYSA-N
XLogP2.87
TPSA73.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.32
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-tert-butyl-1,3,4-oxadiazol-2-yl)methyl]-6-cyclopropyl-4-(trifluoromethyl)pyridazin-3-one?
The IUPAC name of 2-[(5-tert-butyl-1,3,4-oxadiazol-2-yl)methyl]-6-cyclopropyl-4-(trifluoromethyl)pyridazin-3-one (CID 56816557) is 2-[(5-tert-butyl-1,3,4-oxadiazol-2-yl)methyl]-6-cyclopropyl-4-(trifluoromethyl)pyridazin-3-one.
What is the SMILES notation for 2-[(5-tert-butyl-1,3,4-oxadiazol-2-yl)methyl]-6-cyclopropyl-4-(trifluoromethyl)pyridazin-3-one?
The canonical SMILES for 2-[(5-tert-butyl-1,3,4-oxadiazol-2-yl)methyl]-6-cyclopropyl-4-(trifluoromethyl)pyridazin-3-one is CC(C)(C)c1nnc(Cn2nc(C3CC3)cc(C(F)(F)F)c2=O)o1.
What is the InChIKey of 2-[(5-tert-butyl-1,3,4-oxadiazol-2-yl)methyl]-6-cyclopropyl-4-(trifluoromethyl)pyridazin-3-one?
The InChIKey is JIQZQRLDYUAAOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17F3N4O2/c1-14(2,3)13-20-19-11(24-13)7-22-12(23)9(15(16,17)18)6-10(21-22)8-4-5-8/h6,8H,4-5,7H2,1-3H3.
What are the key properties of 2-[(5-tert-butyl-1,3,4-oxadiazol-2-yl)methyl]-6-cyclopropyl-4-(trifluoromethyl)pyridazin-3-one?
2-[(5-tert-butyl-1,3,4-oxadiazol-2-yl)methyl]-6-cyclopropyl-4-(trifluoromethyl)pyridazin-3-one has a molecular weight of 342.32 g/mol, XLogP of 2.87, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-tert-butyl-1,3,4-oxadiazol-2-yl)methyl]-6-cyclopropyl-4-(trifluoromethyl)pyridazin-3-one is sourced from PubChem (CID 56816557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).