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

C15H13F3N4O2 — CID 137463035

IUPAC5-[4-(1-ethylpyrazol-4-yl)-3-(trifluoromethyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one
SMILESCCn1cc(-c2ccc(C3=NNC(=O)OC3)cc2C(F)(F)F)cn1
InChIInChI=1S/C15H13F3N4O2/c1-2-22-7-10(6-19-22)11-4-3-9(5-12(11)15(16,17)18)13-8-24-14(23)21-20-13/h3-7H,2,8H2,1H3,(H,21,23)
InChIKeyLKVAXYUHJKCXRX-UHFFFAOYSA-N
MW338.29 g/mol
LogP3.03
Rot. Bonds3

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

5-[4-(1-ethylpyrazol-4-yl)-3-(trifluoromethyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one (PubChem CID 137463035) has the molecular formula C15H13F3N4O2 and a molecular weight of 338.29 g/mol. Its IUPAC name is 5-[4-(1-ethylpyrazol-4-yl)-3-(trifluoromethyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one.

Molecular Properties

Compound Name5-[4-(1-ethylpyrazol-4-yl)-3-(trifluoromethyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one
PubChem CID137463035
Molecular FormulaC15H13F3N4O2
Molecular Weight338.29 g/mol
Exact Mass338.10
IUPAC Name5-[4-(1-ethylpyrazol-4-yl)-3-(trifluoromethyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one
SMILESCCn1cc(-c2ccc(C3=NNC(=O)OC3)cc2C(F)(F)F)cn1
InChIInChI=1S/C15H13F3N4O2/c1-2-22-7-10(6-19-22)11-4-3-9(5-12(11)15(16,17)18)13-8-24-14(23)21-20-13/h3-7H,2,8H2,1H3,(H,21,23)
InChIKeyLKVAXYUHJKCXRX-UHFFFAOYSA-N
XLogP3.03
TPSA68.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.29
LogP ≤ 53.03
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 45
CID 137462955
US11427553, Example 263
CID 137462967
US11427553, Example 202
CID 137462991

Frequently Asked Questions

What is the IUPAC name of 5-[4-(1-ethylpyrazol-4-yl)-3-(trifluoromethyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one?
The IUPAC name of 5-[4-(1-ethylpyrazol-4-yl)-3-(trifluoromethyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one (CID 137463035) is 5-[4-(1-ethylpyrazol-4-yl)-3-(trifluoromethyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one.
What is the SMILES notation for 5-[4-(1-ethylpyrazol-4-yl)-3-(trifluoromethyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one?
The canonical SMILES for 5-[4-(1-ethylpyrazol-4-yl)-3-(trifluoromethyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one is CCn1cc(-c2ccc(C3=NNC(=O)OC3)cc2C(F)(F)F)cn1.
What is the InChIKey of 5-[4-(1-ethylpyrazol-4-yl)-3-(trifluoromethyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one?
The InChIKey is LKVAXYUHJKCXRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13F3N4O2/c1-2-22-7-10(6-19-22)11-4-3-9(5-12(11)15(16,17)18)13-8-24-14(23)21-20-13/h3-7H,2,8H2,1H3,(H,21,23).
What are the key properties of 5-[4-(1-ethylpyrazol-4-yl)-3-(trifluoromethyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one?
5-[4-(1-ethylpyrazol-4-yl)-3-(trifluoromethyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one has a molecular weight of 338.29 g/mol, XLogP of 3.03, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(1-ethylpyrazol-4-yl)-3-(trifluoromethyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one is sourced from PubChem (CID 137463035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).