2-[6-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxytriazolo[4,5-b]pyridin-1-yl]propanoic acid

C13H11F3N6O3 — CID 54307499

IUPAC2-[6-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxytriazolo[4,5-b]pyridin-1-yl]propanoic acid
SMILESCC(C(=O)O)n1nnc2ncc(Oc3cc(C(F)(F)F)n(C)n3)cc21
InChIInChI=1S/C13H11F3N6O3/c1-6(12(23)24)22-8-3-7(5-17-11(8)18-20-22)25-10-4-9(13(14,15)16)21(2)19-10/h3-6H,1-2H3,(H,23,24)
InChIKeySIODJSSCWFIYSO-UHFFFAOYSA-N
MW356.26 g/mol
LogP2.02
Rot. Bonds4

About 2-[6-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxytriazolo[4,5-b]pyridin-1-yl]propanoic acid

2-[6-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxytriazolo[4,5-b]pyridin-1-yl]propanoic acid (PubChem CID 54307499) has the molecular formula C13H11F3N6O3 and a molecular weight of 356.26 g/mol. Its IUPAC name is 2-[6-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxytriazolo[4,5-b]pyridin-1-yl]propanoic acid.

Molecular Properties

Compound Name2-[6-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxytriazolo[4,5-b]pyridin-1-yl]propanoic acid
PubChem CID54307499
Molecular FormulaC13H11F3N6O3
Molecular Weight356.26 g/mol
Exact Mass356.08
IUPAC Name2-[6-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxytriazolo[4,5-b]pyridin-1-yl]propanoic acid
SMILESCC(C(=O)O)n1nnc2ncc(Oc3cc(C(F)(F)F)n(C)n3)cc21
InChIInChI=1S/C13H11F3N6O3/c1-6(12(23)24)22-8-3-7(5-17-11(8)18-20-22)25-10-4-9(13(14,15)16)21(2)19-10/h3-6H,1-2H3,(H,23,24)
InChIKeySIODJSSCWFIYSO-UHFFFAOYSA-N
XLogP2.02
TPSA107.95 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.26
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[6-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxytriazolo[4,5-b]pyridin-1-yl]propanoic acid?
The IUPAC name of 2-[6-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxytriazolo[4,5-b]pyridin-1-yl]propanoic acid (CID 54307499) is 2-[6-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxytriazolo[4,5-b]pyridin-1-yl]propanoic acid.
What is the SMILES notation for 2-[6-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxytriazolo[4,5-b]pyridin-1-yl]propanoic acid?
The canonical SMILES for 2-[6-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxytriazolo[4,5-b]pyridin-1-yl]propanoic acid is CC(C(=O)O)n1nnc2ncc(Oc3cc(C(F)(F)F)n(C)n3)cc21.
What is the InChIKey of 2-[6-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxytriazolo[4,5-b]pyridin-1-yl]propanoic acid?
The InChIKey is SIODJSSCWFIYSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F3N6O3/c1-6(12(23)24)22-8-3-7(5-17-11(8)18-20-22)25-10-4-9(13(14,15)16)21(2)19-10/h3-6H,1-2H3,(H,23,24).
What are the key properties of 2-[6-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxytriazolo[4,5-b]pyridin-1-yl]propanoic acid?
2-[6-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxytriazolo[4,5-b]pyridin-1-yl]propanoic acid has a molecular weight of 356.26 g/mol, XLogP of 2.02, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxytriazolo[4,5-b]pyridin-1-yl]propanoic acid is sourced from PubChem (CID 54307499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).