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

C15H14F3N5O2 — CID 137463010

IUPAC5-[4-[(2-methylpyrazol-3-yl)methylamino]-3-(trifluoromethyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one
SMILESCn1nccc1CNc1ccc(C2=NNC(=O)OC2)cc1C(F)(F)F
InChIInChI=1S/C15H14F3N5O2/c1-23-10(4-5-20-23)7-19-12-3-2-9(6-11(12)15(16,17)18)13-8-25-14(24)22-21-13/h2-6,19H,7-8H2,1H3,(H,22,24)
InChIKeyBXJGRMQPXQFDQL-UHFFFAOYSA-N
MW353.30 g/mol
LogP2.49
Rot. Bonds4

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

5-[4-[(2-methylpyrazol-3-yl)methylamino]-3-(trifluoromethyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one (PubChem CID 137463010) has the molecular formula C15H14F3N5O2 and a molecular weight of 353.30 g/mol. Its IUPAC name is 5-[4-[(2-methylpyrazol-3-yl)methylamino]-3-(trifluoromethyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one.

Molecular Properties

Compound Name5-[4-[(2-methylpyrazol-3-yl)methylamino]-3-(trifluoromethyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one
PubChem CID137463010
Molecular FormulaC15H14F3N5O2
Molecular Weight353.30 g/mol
Exact Mass353.11
IUPAC Name5-[4-[(2-methylpyrazol-3-yl)methylamino]-3-(trifluoromethyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one
SMILESCn1nccc1CNc1ccc(C2=NNC(=O)OC2)cc1C(F)(F)F
InChIInChI=1S/C15H14F3N5O2/c1-23-10(4-5-20-23)7-19-12-3-2-9(6-11(12)15(16,17)18)13-8-25-14(24)22-21-13/h2-6,19H,7-8H2,1H3,(H,22,24)
InChIKeyBXJGRMQPXQFDQL-UHFFFAOYSA-N
XLogP2.49
TPSA80.54 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.30
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[(2-methylpyrazol-3-yl)methylamino]-3-(trifluoromethyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one?
The IUPAC name of 5-[4-[(2-methylpyrazol-3-yl)methylamino]-3-(trifluoromethyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one (CID 137463010) is 5-[4-[(2-methylpyrazol-3-yl)methylamino]-3-(trifluoromethyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one.
What is the SMILES notation for 5-[4-[(2-methylpyrazol-3-yl)methylamino]-3-(trifluoromethyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one?
The canonical SMILES for 5-[4-[(2-methylpyrazol-3-yl)methylamino]-3-(trifluoromethyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one is Cn1nccc1CNc1ccc(C2=NNC(=O)OC2)cc1C(F)(F)F.
What is the InChIKey of 5-[4-[(2-methylpyrazol-3-yl)methylamino]-3-(trifluoromethyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one?
The InChIKey is BXJGRMQPXQFDQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14F3N5O2/c1-23-10(4-5-20-23)7-19-12-3-2-9(6-11(12)15(16,17)18)13-8-25-14(24)22-21-13/h2-6,19H,7-8H2,1H3,(H,22,24).
What are the key properties of 5-[4-[(2-methylpyrazol-3-yl)methylamino]-3-(trifluoromethyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one?
5-[4-[(2-methylpyrazol-3-yl)methylamino]-3-(trifluoromethyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one has a molecular weight of 353.30 g/mol, XLogP of 2.49, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[(2-methylpyrazol-3-yl)methylamino]-3-(trifluoromethyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one is sourced from PubChem (CID 137463010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).