5-[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]-1H-pyrazol-3-amine

C9H10F3N5O2 — CID 103146117

IUPAC5-[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]-1H-pyrazol-3-amine
SMILESNc1cc(-c2nc(CCOCC(F)(F)F)no2)[nH]n1
InChIInChI=1S/C9H10F3N5O2/c10-9(11,12)4-18-2-1-7-14-8(19-17-7)5-3-6(13)16-15-5/h3H,1-2,4H2,(H3,13,15,16)
InChIKeyZDXLFBYZSYUEME-UHFFFAOYSA-N
MW277.21 g/mol
LogP1.16
Rot. Bonds5

About 5-[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]-1H-pyrazol-3-amine

5-[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]-1H-pyrazol-3-amine (PubChem CID 103146117) has the molecular formula C9H10F3N5O2 and a molecular weight of 277.21 g/mol. Its IUPAC name is 5-[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]-1H-pyrazol-3-amine.

Molecular Properties

Compound Name5-[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]-1H-pyrazol-3-amine
PubChem CID103146117
Molecular FormulaC9H10F3N5O2
Molecular Weight277.21 g/mol
Exact Mass277.08
IUPAC Name5-[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]-1H-pyrazol-3-amine
SMILESNc1cc(-c2nc(CCOCC(F)(F)F)no2)[nH]n1
InChIInChI=1S/C9H10F3N5O2/c10-9(11,12)4-18-2-1-7-14-8(19-17-7)5-3-6(13)16-15-5/h3H,1-2,4H2,(H3,13,15,16)
InChIKeyZDXLFBYZSYUEME-UHFFFAOYSA-N
XLogP1.16
TPSA102.85 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.21
LogP ≤ 51.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]-1H-pyrazol-3-amine?
The IUPAC name of 5-[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]-1H-pyrazol-3-amine (CID 103146117) is 5-[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]-1H-pyrazol-3-amine.
What is the SMILES notation for 5-[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]-1H-pyrazol-3-amine?
The canonical SMILES for 5-[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]-1H-pyrazol-3-amine is Nc1cc(-c2nc(CCOCC(F)(F)F)no2)[nH]n1.
What is the InChIKey of 5-[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]-1H-pyrazol-3-amine?
The InChIKey is ZDXLFBYZSYUEME-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10F3N5O2/c10-9(11,12)4-18-2-1-7-14-8(19-17-7)5-3-6(13)16-15-5/h3H,1-2,4H2,(H3,13,15,16).
What are the key properties of 5-[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]-1H-pyrazol-3-amine?
5-[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]-1H-pyrazol-3-amine has a molecular weight of 277.21 g/mol, XLogP of 1.16, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]-1H-pyrazol-3-amine is sourced from PubChem (CID 103146117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).