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

C10H12F3N5O2 — CID 103146108

IUPAC1-[[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]methyl]pyrazol-4-amine
SMILESNc1cnn(Cc2nc(CCOCC(F)(F)F)no2)c1
InChIInChI=1S/C10H12F3N5O2/c11-10(12,13)6-19-2-1-8-16-9(20-17-8)5-18-4-7(14)3-15-18/h3-4H,1-2,5-6,14H2
InChIKeyITLRMNMFKVUTID-UHFFFAOYSA-N
MW291.23 g/mol
LogP1.02
Rot. Bonds6

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

1-[[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]methyl]pyrazol-4-amine (PubChem CID 103146108) has the molecular formula C10H12F3N5O2 and a molecular weight of 291.23 g/mol. Its IUPAC name is 1-[[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]methyl]pyrazol-4-amine.

Molecular Properties

Compound Name1-[[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]methyl]pyrazol-4-amine
PubChem CID103146108
Molecular FormulaC10H12F3N5O2
Molecular Weight291.23 g/mol
Exact Mass291.09
IUPAC Name1-[[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]methyl]pyrazol-4-amine
SMILESNc1cnn(Cc2nc(CCOCC(F)(F)F)no2)c1
InChIInChI=1S/C10H12F3N5O2/c11-10(12,13)6-19-2-1-8-16-9(20-17-8)5-18-4-7(14)3-15-18/h3-4H,1-2,5-6,14H2
InChIKeyITLRMNMFKVUTID-UHFFFAOYSA-N
XLogP1.02
TPSA91.99 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.23
LogP ≤ 51.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 1-[[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]methyl]pyrazol-4-amine?
The IUPAC name of 1-[[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]methyl]pyrazol-4-amine (CID 103146108) is 1-[[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]methyl]pyrazol-4-amine.
What is the SMILES notation for 1-[[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]methyl]pyrazol-4-amine?
The canonical SMILES for 1-[[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]methyl]pyrazol-4-amine is Nc1cnn(Cc2nc(CCOCC(F)(F)F)no2)c1.
What is the InChIKey of 1-[[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]methyl]pyrazol-4-amine?
The InChIKey is ITLRMNMFKVUTID-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12F3N5O2/c11-10(12,13)6-19-2-1-8-16-9(20-17-8)5-18-4-7(14)3-15-18/h3-4H,1-2,5-6,14H2.
What are the key properties of 1-[[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]methyl]pyrazol-4-amine?
1-[[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]methyl]pyrazol-4-amine has a molecular weight of 291.23 g/mol, XLogP of 1.02, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]methyl]pyrazol-4-amine is sourced from PubChem (CID 103146108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).