3-[[3-(4,5-dihydro-1,2-oxazol-3-yl)-1,2,4-oxadiazol-5-yl]methyl]-5-(trifluoromethyl)-1H-pyridazin-6-one

C11H8F3N5O3 — CID 166336713

IUPAC3-[[3-(4,5-dihydro-1,2-oxazol-3-yl)-1,2,4-oxadiazol-5-yl]methyl]-5-(trifluoromethyl)-1H-pyridazin-6-one
SMILESO=c1[nH]nc(Cc2nc(C3=NOCC3)no2)cc1C(F)(F)F
InChIInChI=1S/C11H8F3N5O3/c12-11(13,14)6-3-5(16-17-10(6)20)4-8-15-9(19-22-8)7-1-2-21-18-7/h3H,1-2,4H2,(H,17,20)
InChIKeyVZSIUUGLSDPNQV-UHFFFAOYSA-N
MW315.21 g/mol
LogP0.89
Rot. Bonds3

About 3-[[3-(4,5-dihydro-1,2-oxazol-3-yl)-1,2,4-oxadiazol-5-yl]methyl]-5-(trifluoromethyl)-1H-pyridazin-6-one

3-[[3-(4,5-dihydro-1,2-oxazol-3-yl)-1,2,4-oxadiazol-5-yl]methyl]-5-(trifluoromethyl)-1H-pyridazin-6-one (PubChem CID 166336713) has the molecular formula C11H8F3N5O3 and a molecular weight of 315.21 g/mol. Its IUPAC name is 3-[[3-(4,5-dihydro-1,2-oxazol-3-yl)-1,2,4-oxadiazol-5-yl]methyl]-5-(trifluoromethyl)-1H-pyridazin-6-one.

Molecular Properties

Compound Name3-[[3-(4,5-dihydro-1,2-oxazol-3-yl)-1,2,4-oxadiazol-5-yl]methyl]-5-(trifluoromethyl)-1H-pyridazin-6-one
PubChem CID166336713
Molecular FormulaC11H8F3N5O3
Molecular Weight315.21 g/mol
Exact Mass315.06
IUPAC Name3-[[3-(4,5-dihydro-1,2-oxazol-3-yl)-1,2,4-oxadiazol-5-yl]methyl]-5-(trifluoromethyl)-1H-pyridazin-6-one
SMILESO=c1[nH]nc(Cc2nc(C3=NOCC3)no2)cc1C(F)(F)F
InChIInChI=1S/C11H8F3N5O3/c12-11(13,14)6-3-5(16-17-10(6)20)4-8-15-9(19-22-8)7-1-2-21-18-7/h3H,1-2,4H2,(H,17,20)
InChIKeyVZSIUUGLSDPNQV-UHFFFAOYSA-N
XLogP0.89
TPSA106.26 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.21
LogP ≤ 50.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[[3-(4,5-dihydro-1,2-oxazol-3-yl)-1,2,4-oxadiazol-5-yl]methyl]-5-(trifluoromethyl)-1H-pyridazin-6-one?
The IUPAC name of 3-[[3-(4,5-dihydro-1,2-oxazol-3-yl)-1,2,4-oxadiazol-5-yl]methyl]-5-(trifluoromethyl)-1H-pyridazin-6-one (CID 166336713) is 3-[[3-(4,5-dihydro-1,2-oxazol-3-yl)-1,2,4-oxadiazol-5-yl]methyl]-5-(trifluoromethyl)-1H-pyridazin-6-one.
What is the SMILES notation for 3-[[3-(4,5-dihydro-1,2-oxazol-3-yl)-1,2,4-oxadiazol-5-yl]methyl]-5-(trifluoromethyl)-1H-pyridazin-6-one?
The canonical SMILES for 3-[[3-(4,5-dihydro-1,2-oxazol-3-yl)-1,2,4-oxadiazol-5-yl]methyl]-5-(trifluoromethyl)-1H-pyridazin-6-one is O=c1[nH]nc(Cc2nc(C3=NOCC3)no2)cc1C(F)(F)F.
What is the InChIKey of 3-[[3-(4,5-dihydro-1,2-oxazol-3-yl)-1,2,4-oxadiazol-5-yl]methyl]-5-(trifluoromethyl)-1H-pyridazin-6-one?
The InChIKey is VZSIUUGLSDPNQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8F3N5O3/c12-11(13,14)6-3-5(16-17-10(6)20)4-8-15-9(19-22-8)7-1-2-21-18-7/h3H,1-2,4H2,(H,17,20).
What are the key properties of 3-[[3-(4,5-dihydro-1,2-oxazol-3-yl)-1,2,4-oxadiazol-5-yl]methyl]-5-(trifluoromethyl)-1H-pyridazin-6-one?
3-[[3-(4,5-dihydro-1,2-oxazol-3-yl)-1,2,4-oxadiazol-5-yl]methyl]-5-(trifluoromethyl)-1H-pyridazin-6-one has a molecular weight of 315.21 g/mol, XLogP of 0.89, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-(4,5-dihydro-1,2-oxazol-3-yl)-1,2,4-oxadiazol-5-yl]methyl]-5-(trifluoromethyl)-1H-pyridazin-6-one is sourced from PubChem (CID 166336713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).