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

C14H11F3N4O2 — CID 137462955

IUPAC5-[4-(1-methylpyrazol-4-yl)-3-(trifluoromethyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one
SMILESCn1cc(-c2ccc(C3=NNC(=O)OC3)cc2C(F)(F)F)cn1
InChIInChI=1S/C14H11F3N4O2/c1-21-6-9(5-18-21)10-3-2-8(4-11(10)14(15,16)17)12-7-23-13(22)20-19-12/h2-6H,7H2,1H3,(H,20,22)
InChIKeyZFEJMSPHRJVMRK-UHFFFAOYSA-N
MW324.26 g/mol
LogP2.55
Rot. Bonds2

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

5-[4-(1-methylpyrazol-4-yl)-3-(trifluoromethyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one (PubChem CID 137462955) has the molecular formula C14H11F3N4O2 and a molecular weight of 324.26 g/mol. Its IUPAC name is 5-[4-(1-methylpyrazol-4-yl)-3-(trifluoromethyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one.

Molecular Properties

Compound Name5-[4-(1-methylpyrazol-4-yl)-3-(trifluoromethyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one
PubChem CID137462955
Molecular FormulaC14H11F3N4O2
Molecular Weight324.26 g/mol
Exact Mass324.08
IUPAC Name5-[4-(1-methylpyrazol-4-yl)-3-(trifluoromethyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one
SMILESCn1cc(-c2ccc(C3=NNC(=O)OC3)cc2C(F)(F)F)cn1
InChIInChI=1S/C14H11F3N4O2/c1-21-6-9(5-18-21)10-3-2-8(4-11(10)14(15,16)17)12-7-23-13(22)20-19-12/h2-6H,7H2,1H3,(H,20,22)
InChIKeyZFEJMSPHRJVMRK-UHFFFAOYSA-N
XLogP2.55
TPSA68.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.26
LogP ≤ 52.55
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 153
CID 137462671
US11427553, Example 265
CID 137462687
US11427553, Example 193
CID 137462711
US11427553, Example 238
CID 137462890
US11427553, Example 52
CID 137462892
US11427553, Example 75
CID 137462946
US11427553, Example 127
CID 137462947
US11427553, Example 263
CID 137462967
US11427553, Example 202
CID 137462991
US11427553, Example 236
CID 137463010

Frequently Asked Questions

What is the IUPAC name of 5-[4-(1-methylpyrazol-4-yl)-3-(trifluoromethyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one?
The IUPAC name of 5-[4-(1-methylpyrazol-4-yl)-3-(trifluoromethyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one (CID 137462955) is 5-[4-(1-methylpyrazol-4-yl)-3-(trifluoromethyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one.
What is the SMILES notation for 5-[4-(1-methylpyrazol-4-yl)-3-(trifluoromethyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one?
The canonical SMILES for 5-[4-(1-methylpyrazol-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)cn1.
What is the InChIKey of 5-[4-(1-methylpyrazol-4-yl)-3-(trifluoromethyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one?
The InChIKey is ZFEJMSPHRJVMRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11F3N4O2/c1-21-6-9(5-18-21)10-3-2-8(4-11(10)14(15,16)17)12-7-23-13(22)20-19-12/h2-6H,7H2,1H3,(H,20,22).
What are the key properties of 5-[4-(1-methylpyrazol-4-yl)-3-(trifluoromethyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one?
5-[4-(1-methylpyrazol-4-yl)-3-(trifluoromethyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one has a molecular weight of 324.26 g/mol, XLogP of 2.55, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(1-methylpyrazol-4-yl)-3-(trifluoromethyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one is sourced from PubChem (CID 137462955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).