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

C13H10F2N4O2 — CID 137462991

IUPAC5-[3-(difluoromethyl)-4-(1H-pyrazol-4-yl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one
SMILESO=C1NN=C(c2ccc(-c3cn[nH]c3)c(C(F)F)c2)CO1
InChIInChI=1S/C13H10F2N4O2/c14-12(15)10-3-7(11-6-21-13(20)19-18-11)1-2-9(10)8-4-16-17-5-8/h1-5,12H,6H2,(H,16,17)(H,19,20)
InChIKeyWXMGJIXCKGQRLA-UHFFFAOYSA-N
MW292.25 g/mol
LogP2.46
Rot. Bonds3

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

5-[3-(difluoromethyl)-4-(1H-pyrazol-4-yl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one (PubChem CID 137462991) has the molecular formula C13H10F2N4O2 and a molecular weight of 292.25 g/mol. Its IUPAC name is 5-[3-(difluoromethyl)-4-(1H-pyrazol-4-yl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one.

Molecular Properties

Compound Name5-[3-(difluoromethyl)-4-(1H-pyrazol-4-yl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one
PubChem CID137462991
Molecular FormulaC13H10F2N4O2
Molecular Weight292.25 g/mol
Exact Mass292.08
IUPAC Name5-[3-(difluoromethyl)-4-(1H-pyrazol-4-yl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one
SMILESO=C1NN=C(c2ccc(-c3cn[nH]c3)c(C(F)F)c2)CO1
InChIInChI=1S/C13H10F2N4O2/c14-12(15)10-3-7(11-6-21-13(20)19-18-11)1-2-9(10)8-4-16-17-5-8/h1-5,12H,6H2,(H,16,17)(H,19,20)
InChIKeyWXMGJIXCKGQRLA-UHFFFAOYSA-N
XLogP2.46
TPSA79.37 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.25
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

US11427553, Example 190
CID 137463020
US11427553, Example 195
CID 137462651
US11427553, Example 153
CID 137462671
US11427553, Example 193
CID 137462711
US11427553, Example 52
CID 137462892
US11427553, Example 47
CID 137462943
US11427553, Example 127
CID 137462947
US11427553, Example 45
CID 137462955
US11427553, Example 263
CID 137462967
US11427553, Example 191
CID 137463016
US11427553, Example 46
CID 137463033
US11427553, Example 131
CID 137463035

Frequently Asked Questions

What is the IUPAC name of 5-[3-(difluoromethyl)-4-(1H-pyrazol-4-yl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one?
The IUPAC name of 5-[3-(difluoromethyl)-4-(1H-pyrazol-4-yl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one (CID 137462991) is 5-[3-(difluoromethyl)-4-(1H-pyrazol-4-yl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one.
What is the SMILES notation for 5-[3-(difluoromethyl)-4-(1H-pyrazol-4-yl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one?
The canonical SMILES for 5-[3-(difluoromethyl)-4-(1H-pyrazol-4-yl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one is O=C1NN=C(c2ccc(-c3cn[nH]c3)c(C(F)F)c2)CO1.
What is the InChIKey of 5-[3-(difluoromethyl)-4-(1H-pyrazol-4-yl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one?
The InChIKey is WXMGJIXCKGQRLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10F2N4O2/c14-12(15)10-3-7(11-6-21-13(20)19-18-11)1-2-9(10)8-4-16-17-5-8/h1-5,12H,6H2,(H,16,17)(H,19,20).
What are the key properties of 5-[3-(difluoromethyl)-4-(1H-pyrazol-4-yl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one?
5-[3-(difluoromethyl)-4-(1H-pyrazol-4-yl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one has a molecular weight of 292.25 g/mol, XLogP of 2.46, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(difluoromethyl)-4-(1H-pyrazol-4-yl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one is sourced from PubChem (CID 137462991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).