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

C14H11F3N4O2 — CID 137463033

IUPAC5-[4-(5-methyl-1H-pyrazol-4-yl)-3-(trifluoromethyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one
SMILESCc1[nH]ncc1-c1ccc(C2=NNC(=O)OC2)cc1C(F)(F)F
InChIInChI=1S/C14H11F3N4O2/c1-7-10(5-18-19-7)9-3-2-8(4-11(9)14(15,16)17)12-6-23-13(22)21-20-12/h2-5H,6H2,1H3,(H,18,19)(H,21,22)
InChIKeyRDKWZSFOIKIBGB-UHFFFAOYSA-N
MW324.26 g/mol
LogP2.85
Rot. Bonds2

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

5-[4-(5-methyl-1H-pyrazol-4-yl)-3-(trifluoromethyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one (PubChem CID 137463033) has the molecular formula C14H11F3N4O2 and a molecular weight of 324.26 g/mol. Its IUPAC name is 5-[4-(5-methyl-1H-pyrazol-4-yl)-3-(trifluoromethyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one.

Molecular Properties

Compound Name5-[4-(5-methyl-1H-pyrazol-4-yl)-3-(trifluoromethyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one
PubChem CID137463033
Molecular FormulaC14H11F3N4O2
Molecular Weight324.26 g/mol
Exact Mass324.08
IUPAC Name5-[4-(5-methyl-1H-pyrazol-4-yl)-3-(trifluoromethyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one
SMILESCc1[nH]ncc1-c1ccc(C2=NNC(=O)OC2)cc1C(F)(F)F
InChIInChI=1S/C14H11F3N4O2/c1-7-10(5-18-19-7)9-3-2-8(4-11(9)14(15,16)17)12-6-23-13(22)21-20-12/h2-5H,6H2,1H3,(H,18,19)(H,21,22)
InChIKeyRDKWZSFOIKIBGB-UHFFFAOYSA-N
XLogP2.85
TPSA79.37 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.26
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[4-(5-methyl-1H-pyrazol-4-yl)-3-(trifluoromethyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one?
The IUPAC name of 5-[4-(5-methyl-1H-pyrazol-4-yl)-3-(trifluoromethyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one (CID 137463033) is 5-[4-(5-methyl-1H-pyrazol-4-yl)-3-(trifluoromethyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one.
What is the SMILES notation for 5-[4-(5-methyl-1H-pyrazol-4-yl)-3-(trifluoromethyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one?
The canonical SMILES for 5-[4-(5-methyl-1H-pyrazol-4-yl)-3-(trifluoromethyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one is Cc1[nH]ncc1-c1ccc(C2=NNC(=O)OC2)cc1C(F)(F)F.
What is the InChIKey of 5-[4-(5-methyl-1H-pyrazol-4-yl)-3-(trifluoromethyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one?
The InChIKey is RDKWZSFOIKIBGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11F3N4O2/c1-7-10(5-18-19-7)9-3-2-8(4-11(9)14(15,16)17)12-6-23-13(22)21-20-12/h2-5H,6H2,1H3,(H,18,19)(H,21,22).
What are the key properties of 5-[4-(5-methyl-1H-pyrazol-4-yl)-3-(trifluoromethyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one?
5-[4-(5-methyl-1H-pyrazol-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 2.85, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(5-methyl-1H-pyrazol-4-yl)-3-(trifluoromethyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one is sourced from PubChem (CID 137463033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).