3,3,3-trifluoro-1-[3-(pyrazol-1-ylmethyl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-5-yl]propan-1-one

C13H13F3N4O2 — CID 97405689

IUPAC3,3,3-trifluoro-1-[3-(pyrazol-1-ylmethyl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-5-yl]propan-1-one
SMILESO=C(CC(F)(F)F)N1CCc2onc(Cn3cccn3)c2C1
InChIInChI=1S/C13H13F3N4O2/c14-13(15,16)6-12(21)19-5-2-11-9(7-19)10(18-22-11)8-20-4-1-3-17-20/h1,3-4H,2,5-8H2
InChIKeyQKVQJIMYDFGDLP-UHFFFAOYSA-N
MW314.27 g/mol
LogP1.76
Rot. Bonds3

About 3,3,3-trifluoro-1-[3-(pyrazol-1-ylmethyl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-5-yl]propan-1-one

3,3,3-trifluoro-1-[3-(pyrazol-1-ylmethyl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-5-yl]propan-1-one (PubChem CID 97405689) has the molecular formula C13H13F3N4O2 and a molecular weight of 314.27 g/mol. Its IUPAC name is 3,3,3-trifluoro-1-[3-(pyrazol-1-ylmethyl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-5-yl]propan-1-one.

Molecular Properties

Compound Name3,3,3-trifluoro-1-[3-(pyrazol-1-ylmethyl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-5-yl]propan-1-one
PubChem CID97405689
Molecular FormulaC13H13F3N4O2
Molecular Weight314.27 g/mol
Exact Mass314.10
IUPAC Name3,3,3-trifluoro-1-[3-(pyrazol-1-ylmethyl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-5-yl]propan-1-one
SMILESO=C(CC(F)(F)F)N1CCc2onc(Cn3cccn3)c2C1
InChIInChI=1S/C13H13F3N4O2/c14-13(15,16)6-12(21)19-5-2-11-9(7-19)10(18-22-11)8-20-4-1-3-17-20/h1,3-4H,2,5-8H2
InChIKeyQKVQJIMYDFGDLP-UHFFFAOYSA-N
XLogP1.76
TPSA64.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.27
LogP ≤ 51.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-1-[3-(pyrazol-1-ylmethyl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-5-yl]propan-1-one?
The IUPAC name of 3,3,3-trifluoro-1-[3-(pyrazol-1-ylmethyl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-5-yl]propan-1-one (CID 97405689) is 3,3,3-trifluoro-1-[3-(pyrazol-1-ylmethyl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-5-yl]propan-1-one.
What is the SMILES notation for 3,3,3-trifluoro-1-[3-(pyrazol-1-ylmethyl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-5-yl]propan-1-one?
The canonical SMILES for 3,3,3-trifluoro-1-[3-(pyrazol-1-ylmethyl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-5-yl]propan-1-one is O=C(CC(F)(F)F)N1CCc2onc(Cn3cccn3)c2C1.
What is the InChIKey of 3,3,3-trifluoro-1-[3-(pyrazol-1-ylmethyl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-5-yl]propan-1-one?
The InChIKey is QKVQJIMYDFGDLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F3N4O2/c14-13(15,16)6-12(21)19-5-2-11-9(7-19)10(18-22-11)8-20-4-1-3-17-20/h1,3-4H,2,5-8H2.
What are the key properties of 3,3,3-trifluoro-1-[3-(pyrazol-1-ylmethyl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-5-yl]propan-1-one?
3,3,3-trifluoro-1-[3-(pyrazol-1-ylmethyl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-5-yl]propan-1-one has a molecular weight of 314.27 g/mol, XLogP of 1.76, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-1-[3-(pyrazol-1-ylmethyl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-5-yl]propan-1-one is sourced from PubChem (CID 97405689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).