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

C15H10F6N4O2 — CID 137462947

IUPAC5-[4-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3-(trifluoromethyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one
SMILESCn1cc(-c2ccc(C3=NNC(=O)OC3)cc2C(F)(F)F)c(C(F)(F)F)n1
InChIInChI=1S/C15H10F6N4O2/c1-25-5-9(12(24-25)15(19,20)21)8-3-2-7(4-10(8)14(16,17)18)11-6-27-13(26)23-22-11/h2-5H,6H2,1H3,(H,23,26)
InChIKeyNNYVUXWGZYBGSC-UHFFFAOYSA-N
MW392.26 g/mol
LogP3.57
Rot. Bonds2

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

5-[4-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3-(trifluoromethyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one (PubChem CID 137462947) has the molecular formula C15H10F6N4O2 and a molecular weight of 392.26 g/mol. Its IUPAC name is 5-[4-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3-(trifluoromethyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one.

Molecular Properties

Compound Name5-[4-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3-(trifluoromethyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one
PubChem CID137462947
Molecular FormulaC15H10F6N4O2
Molecular Weight392.26 g/mol
Exact Mass392.07
IUPAC Name5-[4-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3-(trifluoromethyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one
SMILESCn1cc(-c2ccc(C3=NNC(=O)OC3)cc2C(F)(F)F)c(C(F)(F)F)n1
InChIInChI=1S/C15H10F6N4O2/c1-25-5-9(12(24-25)15(19,20)21)8-3-2-7(4-10(8)14(16,17)18)11-6-27-13(26)23-22-11/h2-5H,6H2,1H3,(H,23,26)
InChIKeyNNYVUXWGZYBGSC-UHFFFAOYSA-N
XLogP3.57
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 ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

US11427553, Example 190
CID 137463020
US11427553, Example 195
CID 137462651
US11427553, Example 36
CID 137462669
US11427553, Example 153
CID 137462671
US11427553, Example 265
CID 137462687
US11427553, Example 193
CID 137462711
US11427553, Example 158
CID 137462760
US11427553, Example 32
CID 137462806
US11427553, Example 48
CID 137462810
US11427553, Example 238
CID 137462890
US11427553, Example 52
CID 137462892
US11427553, Example 75
CID 137462946

Frequently Asked Questions

What is the IUPAC name of 5-[4-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3-(trifluoromethyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one?
The IUPAC name of 5-[4-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3-(trifluoromethyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one (CID 137462947) is 5-[4-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3-(trifluoromethyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one.
What is the SMILES notation for 5-[4-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3-(trifluoromethyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one?
The canonical SMILES for 5-[4-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3-(trifluoromethyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one is Cn1cc(-c2ccc(C3=NNC(=O)OC3)cc2C(F)(F)F)c(C(F)(F)F)n1.
What is the InChIKey of 5-[4-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3-(trifluoromethyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one?
The InChIKey is NNYVUXWGZYBGSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10F6N4O2/c1-25-5-9(12(24-25)15(19,20)21)8-3-2-7(4-10(8)14(16,17)18)11-6-27-13(26)23-22-11/h2-5H,6H2,1H3,(H,23,26).
What are the key properties of 5-[4-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3-(trifluoromethyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one?
5-[4-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3-(trifluoromethyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one has a molecular weight of 392.26 g/mol, XLogP of 3.57, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3-(trifluoromethyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one is sourced from PubChem (CID 137462947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).