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

C14H8F6N4O2 — CID 137462711

IUPAC5-[4-[1-(difluoromethyl)pyrazol-4-yl]-3-fluoro-5-(trifluoromethyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one
SMILESO=C1NN=C(c2cc(F)c(-c3cnn(C(F)F)c3)c(C(F)(F)F)c2)CO1
InChIInChI=1S/C14H8F6N4O2/c15-9-2-6(10-5-26-13(25)23-22-10)1-8(14(18,19)20)11(9)7-3-21-24(4-7)12(16)17/h1-4,12H,5H2,(H,23,25)
InChIKeyPTJJQADRERZTSY-UHFFFAOYSA-N
MW378.23 g/mol
LogP3.55
Rot. Bonds3

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

5-[4-[1-(difluoromethyl)pyrazol-4-yl]-3-fluoro-5-(trifluoromethyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one (PubChem CID 137462711) has the molecular formula C14H8F6N4O2 and a molecular weight of 378.23 g/mol. Its IUPAC name is 5-[4-[1-(difluoromethyl)pyrazol-4-yl]-3-fluoro-5-(trifluoromethyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one.

Molecular Properties

Compound Name5-[4-[1-(difluoromethyl)pyrazol-4-yl]-3-fluoro-5-(trifluoromethyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one
PubChem CID137462711
Molecular FormulaC14H8F6N4O2
Molecular Weight378.23 g/mol
Exact Mass378.06
IUPAC Name5-[4-[1-(difluoromethyl)pyrazol-4-yl]-3-fluoro-5-(trifluoromethyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one
SMILESO=C1NN=C(c2cc(F)c(-c3cnn(C(F)F)c3)c(C(F)(F)F)c2)CO1
InChIInChI=1S/C14H8F6N4O2/c15-9-2-6(10-5-26-13(25)23-22-10)1-8(14(18,19)20)11(9)7-3-21-24(4-7)12(16)17/h1-4,12H,5H2,(H,23,25)
InChIKeyPTJJQADRERZTSY-UHFFFAOYSA-N
XLogP3.55
TPSA68.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.23
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[1-(difluoromethyl)pyrazol-4-yl]-3-fluoro-5-(trifluoromethyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one?
The IUPAC name of 5-[4-[1-(difluoromethyl)pyrazol-4-yl]-3-fluoro-5-(trifluoromethyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one (CID 137462711) is 5-[4-[1-(difluoromethyl)pyrazol-4-yl]-3-fluoro-5-(trifluoromethyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one.
What is the SMILES notation for 5-[4-[1-(difluoromethyl)pyrazol-4-yl]-3-fluoro-5-(trifluoromethyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one?
The canonical SMILES for 5-[4-[1-(difluoromethyl)pyrazol-4-yl]-3-fluoro-5-(trifluoromethyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one is O=C1NN=C(c2cc(F)c(-c3cnn(C(F)F)c3)c(C(F)(F)F)c2)CO1.
What is the InChIKey of 5-[4-[1-(difluoromethyl)pyrazol-4-yl]-3-fluoro-5-(trifluoromethyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one?
The InChIKey is PTJJQADRERZTSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8F6N4O2/c15-9-2-6(10-5-26-13(25)23-22-10)1-8(14(18,19)20)11(9)7-3-21-24(4-7)12(16)17/h1-4,12H,5H2,(H,23,25).
What are the key properties of 5-[4-[1-(difluoromethyl)pyrazol-4-yl]-3-fluoro-5-(trifluoromethyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one?
5-[4-[1-(difluoromethyl)pyrazol-4-yl]-3-fluoro-5-(trifluoromethyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one has a molecular weight of 378.23 g/mol, XLogP of 3.55, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[1-(difluoromethyl)pyrazol-4-yl]-3-fluoro-5-(trifluoromethyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one is sourced from PubChem (CID 137462711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).