5-[3-(difluoromethyl)-4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one

C14H10F4N4O2 — CID 137462651

IUPAC5-[3-(difluoromethyl)-4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one
SMILESO=C1NN=C(c2ccc(-c3cnn(C(F)F)c3)c(C(F)F)c2)CO1
InChIInChI=1S/C14H10F4N4O2/c15-12(16)10-3-7(11-6-24-14(23)21-20-11)1-2-9(10)8-4-19-22(5-8)13(17)18/h1-5,12-13H,6H2,(H,21,23)
InChIKeyVJHAQTKDSPEXPQ-UHFFFAOYSA-N
MW342.25 g/mol
LogP3.33
Rot. Bonds4

About 5-[3-(difluoromethyl)-4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one

5-[3-(difluoromethyl)-4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one (PubChem CID 137462651) has the molecular formula C14H10F4N4O2 and a molecular weight of 342.25 g/mol. Its IUPAC name is 5-[3-(difluoromethyl)-4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one.

Molecular Properties

Compound Name5-[3-(difluoromethyl)-4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one
PubChem CID137462651
Molecular FormulaC14H10F4N4O2
Molecular Weight342.25 g/mol
Exact Mass342.07
IUPAC Name5-[3-(difluoromethyl)-4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one
SMILESO=C1NN=C(c2ccc(-c3cnn(C(F)F)c3)c(C(F)F)c2)CO1
InChIInChI=1S/C14H10F4N4O2/c15-12(16)10-3-7(11-6-24-14(23)21-20-11)1-2-9(10)8-4-19-22(5-8)13(17)18/h1-5,12-13H,6H2,(H,21,23)
InChIKeyVJHAQTKDSPEXPQ-UHFFFAOYSA-N
XLogP3.33
TPSA68.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.25
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[3-(difluoromethyl)-4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one?
The IUPAC name of 5-[3-(difluoromethyl)-4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one (CID 137462651) is 5-[3-(difluoromethyl)-4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one.
What is the SMILES notation for 5-[3-(difluoromethyl)-4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one?
The canonical SMILES for 5-[3-(difluoromethyl)-4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one is O=C1NN=C(c2ccc(-c3cnn(C(F)F)c3)c(C(F)F)c2)CO1.
What is the InChIKey of 5-[3-(difluoromethyl)-4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one?
The InChIKey is VJHAQTKDSPEXPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10F4N4O2/c15-12(16)10-3-7(11-6-24-14(23)21-20-11)1-2-9(10)8-4-19-22(5-8)13(17)18/h1-5,12-13H,6H2,(H,21,23).
What are the key properties of 5-[3-(difluoromethyl)-4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one?
5-[3-(difluoromethyl)-4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one has a molecular weight of 342.25 g/mol, XLogP of 3.33, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(difluoromethyl)-4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one is sourced from PubChem (CID 137462651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).