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

C15H10F6N4O2 — CID 137475585

IUPAC6-methyl-5-[3-(trifluoromethyl)-4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one
SMILESCC1OC(=O)NN=C1c1ccc(-n2ccc(C(F)(F)F)n2)c(C(F)(F)F)c1
InChIInChI=1S/C15H10F6N4O2/c1-7-12(22-23-13(26)27-7)8-2-3-10(9(6-8)14(16,17)18)25-5-4-11(24-25)15(19,20)21/h2-7H,1H3,(H,23,26)
InChIKeyYRYSNJRREQGBOS-UHFFFAOYSA-N
MW392.26 g/mol
LogP3.74
Rot. Bonds2

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

6-methyl-5-[3-(trifluoromethyl)-4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one (PubChem CID 137475585) has the molecular formula C15H10F6N4O2 and a molecular weight of 392.26 g/mol. Its IUPAC name is 6-methyl-5-[3-(trifluoromethyl)-4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one.

Molecular Properties

Compound Name6-methyl-5-[3-(trifluoromethyl)-4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one
PubChem CID137475585
Molecular FormulaC15H10F6N4O2
Molecular Weight392.26 g/mol
Exact Mass392.07
IUPAC Name6-methyl-5-[3-(trifluoromethyl)-4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one
SMILESCC1OC(=O)NN=C1c1ccc(-n2ccc(C(F)(F)F)n2)c(C(F)(F)F)c1
InChIInChI=1S/C15H10F6N4O2/c1-7-12(22-23-13(26)27-7)8-2-3-10(9(6-8)14(16,17)18)25-5-4-11(24-25)15(19,20)21/h2-7H,1H3,(H,23,26)
InChIKeyYRYSNJRREQGBOS-UHFFFAOYSA-N
XLogP3.74
TPSA68.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.26
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-methyl-5-[3-(trifluoromethyl)-4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one?
The IUPAC name of 6-methyl-5-[3-(trifluoromethyl)-4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one (CID 137475585) is 6-methyl-5-[3-(trifluoromethyl)-4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one.
What is the SMILES notation for 6-methyl-5-[3-(trifluoromethyl)-4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one?
The canonical SMILES for 6-methyl-5-[3-(trifluoromethyl)-4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one is CC1OC(=O)NN=C1c1ccc(-n2ccc(C(F)(F)F)n2)c(C(F)(F)F)c1.
What is the InChIKey of 6-methyl-5-[3-(trifluoromethyl)-4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one?
The InChIKey is YRYSNJRREQGBOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10F6N4O2/c1-7-12(22-23-13(26)27-7)8-2-3-10(9(6-8)14(16,17)18)25-5-4-11(24-25)15(19,20)21/h2-7H,1H3,(H,23,26).
What are the key properties of 6-methyl-5-[3-(trifluoromethyl)-4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one?
6-methyl-5-[3-(trifluoromethyl)-4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one has a molecular weight of 392.26 g/mol, XLogP of 3.74, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-5-[3-(trifluoromethyl)-4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one is sourced from PubChem (CID 137475585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).