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

C15H14F3N5O2 — CID 137462890

IUPAC5-[4-(2-pyrazol-1-ylethylamino)-3-(trifluoromethyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one
SMILESO=C1NN=C(c2ccc(NCCn3cccn3)c(C(F)(F)F)c2)CO1
InChIInChI=1S/C15H14F3N5O2/c16-15(17,18)11-8-10(13-9-25-14(24)22-21-13)2-3-12(11)19-5-7-23-6-1-4-20-23/h1-4,6,8,19H,5,7,9H2,(H,22,24)
InChIKeySTCOVSUSIUIOEK-UHFFFAOYSA-N
MW353.30 g/mol
LogP2.46
Rot. Bonds5

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

5-[4-(2-pyrazol-1-ylethylamino)-3-(trifluoromethyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one (PubChem CID 137462890) has the molecular formula C15H14F3N5O2 and a molecular weight of 353.30 g/mol. Its IUPAC name is 5-[4-(2-pyrazol-1-ylethylamino)-3-(trifluoromethyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one.

Molecular Properties

Compound Name5-[4-(2-pyrazol-1-ylethylamino)-3-(trifluoromethyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one
PubChem CID137462890
Molecular FormulaC15H14F3N5O2
Molecular Weight353.30 g/mol
Exact Mass353.11
IUPAC Name5-[4-(2-pyrazol-1-ylethylamino)-3-(trifluoromethyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one
SMILESO=C1NN=C(c2ccc(NCCn3cccn3)c(C(F)(F)F)c2)CO1
InChIInChI=1S/C15H14F3N5O2/c16-15(17,18)11-8-10(13-9-25-14(24)22-21-13)2-3-12(11)19-5-7-23-6-1-4-20-23/h1-4,6,8,19H,5,7,9H2,(H,22,24)
InChIKeySTCOVSUSIUIOEK-UHFFFAOYSA-N
XLogP2.46
TPSA80.54 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.30
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 5-[4-(2-pyrazol-1-ylethylamino)-3-(trifluoromethyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one with MolForge

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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 52
CID 137462892
US11427553, Example 127
CID 137462947
US11427553, Example 45
CID 137462955
US11427553, Example 263
CID 137462967
US11427553, Example 236
CID 137463010
US11427553, Example 191
CID 137463016
US11427553, Example 226
CID 137463028

Frequently Asked Questions

What is the IUPAC name of 5-[4-(2-pyrazol-1-ylethylamino)-3-(trifluoromethyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one?
The IUPAC name of 5-[4-(2-pyrazol-1-ylethylamino)-3-(trifluoromethyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one (CID 137462890) is 5-[4-(2-pyrazol-1-ylethylamino)-3-(trifluoromethyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one.
What is the SMILES notation for 5-[4-(2-pyrazol-1-ylethylamino)-3-(trifluoromethyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one?
The canonical SMILES for 5-[4-(2-pyrazol-1-ylethylamino)-3-(trifluoromethyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one is O=C1NN=C(c2ccc(NCCn3cccn3)c(C(F)(F)F)c2)CO1.
What is the InChIKey of 5-[4-(2-pyrazol-1-ylethylamino)-3-(trifluoromethyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one?
The InChIKey is STCOVSUSIUIOEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14F3N5O2/c16-15(17,18)11-8-10(13-9-25-14(24)22-21-13)2-3-12(11)19-5-7-23-6-1-4-20-23/h1-4,6,8,19H,5,7,9H2,(H,22,24).
What are the key properties of 5-[4-(2-pyrazol-1-ylethylamino)-3-(trifluoromethyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one?
5-[4-(2-pyrazol-1-ylethylamino)-3-(trifluoromethyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one has a molecular weight of 353.30 g/mol, XLogP of 2.46, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(2-pyrazol-1-ylethylamino)-3-(trifluoromethyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one is sourced from PubChem (CID 137462890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).