2,2,2-trifluoro-N-[[3-(1-methylpyrazol-4-yl)-1,2,4-oxadiazol-5-yl]methyl]ethanamine

C9H10F3N5O — CID 79257780

IUPAC2,2,2-trifluoro-N-[[3-(1-methylpyrazol-4-yl)-1,2,4-oxadiazol-5-yl]methyl]ethanamine
SMILESCn1cc(-c2noc(CNCC(F)(F)F)n2)cn1
InChIInChI=1S/C9H10F3N5O/c1-17-4-6(2-14-17)8-15-7(18-16-8)3-13-5-9(10,11)12/h2,4,13H,3,5H2,1H3
InChIKeyOPRDSQHOWROSBQ-UHFFFAOYSA-N
MW261.21 g/mol
LogP1.12
Rot. Bonds4

About 2,2,2-trifluoro-N-[[3-(1-methylpyrazol-4-yl)-1,2,4-oxadiazol-5-yl]methyl]ethanamine

2,2,2-trifluoro-N-[[3-(1-methylpyrazol-4-yl)-1,2,4-oxadiazol-5-yl]methyl]ethanamine (PubChem CID 79257780) has the molecular formula C9H10F3N5O and a molecular weight of 261.21 g/mol. Its IUPAC name is 2,2,2-trifluoro-N-[[3-(1-methylpyrazol-4-yl)-1,2,4-oxadiazol-5-yl]methyl]ethanamine.

Molecular Properties

Compound Name2,2,2-trifluoro-N-[[3-(1-methylpyrazol-4-yl)-1,2,4-oxadiazol-5-yl]methyl]ethanamine
PubChem CID79257780
Molecular FormulaC9H10F3N5O
Molecular Weight261.21 g/mol
Exact Mass261.08
IUPAC Name2,2,2-trifluoro-N-[[3-(1-methylpyrazol-4-yl)-1,2,4-oxadiazol-5-yl]methyl]ethanamine
SMILESCn1cc(-c2noc(CNCC(F)(F)F)n2)cn1
InChIInChI=1S/C9H10F3N5O/c1-17-4-6(2-14-17)8-15-7(18-16-8)3-13-5-9(10,11)12/h2,4,13H,3,5H2,1H3
InChIKeyOPRDSQHOWROSBQ-UHFFFAOYSA-N
XLogP1.12
TPSA68.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.21
LogP ≤ 51.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-N-[[3-(1-methylpyrazol-4-yl)-1,2,4-oxadiazol-5-yl]methyl]ethanamine?
The IUPAC name of 2,2,2-trifluoro-N-[[3-(1-methylpyrazol-4-yl)-1,2,4-oxadiazol-5-yl]methyl]ethanamine (CID 79257780) is 2,2,2-trifluoro-N-[[3-(1-methylpyrazol-4-yl)-1,2,4-oxadiazol-5-yl]methyl]ethanamine.
What is the SMILES notation for 2,2,2-trifluoro-N-[[3-(1-methylpyrazol-4-yl)-1,2,4-oxadiazol-5-yl]methyl]ethanamine?
The canonical SMILES for 2,2,2-trifluoro-N-[[3-(1-methylpyrazol-4-yl)-1,2,4-oxadiazol-5-yl]methyl]ethanamine is Cn1cc(-c2noc(CNCC(F)(F)F)n2)cn1.
What is the InChIKey of 2,2,2-trifluoro-N-[[3-(1-methylpyrazol-4-yl)-1,2,4-oxadiazol-5-yl]methyl]ethanamine?
The InChIKey is OPRDSQHOWROSBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10F3N5O/c1-17-4-6(2-14-17)8-15-7(18-16-8)3-13-5-9(10,11)12/h2,4,13H,3,5H2,1H3.
What are the key properties of 2,2,2-trifluoro-N-[[3-(1-methylpyrazol-4-yl)-1,2,4-oxadiazol-5-yl]methyl]ethanamine?
2,2,2-trifluoro-N-[[3-(1-methylpyrazol-4-yl)-1,2,4-oxadiazol-5-yl]methyl]ethanamine has a molecular weight of 261.21 g/mol, XLogP of 1.12, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-N-[[3-(1-methylpyrazol-4-yl)-1,2,4-oxadiazol-5-yl]methyl]ethanamine is sourced from PubChem (CID 79257780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).