1-ethyl-3-[(3,3,3-trifluoro-2-hydroxypropyl)amino]pyrazin-2-one

C9H12F3N3O2 — CID 103907564

IUPAC1-ethyl-3-[(3,3,3-trifluoro-2-hydroxypropyl)amino]pyrazin-2-one
SMILESCCn1ccnc(NCC(O)C(F)(F)F)c1=O
InChIInChI=1S/C9H12F3N3O2/c1-2-15-4-3-13-7(8(15)17)14-5-6(16)9(10,11)12/h3-4,6,16H,2,5H2,1H3,(H,13,14)
InChIKeyQEGRZUXEHJHFCB-UHFFFAOYSA-N
MW251.21 g/mol
LogP0.60
Rot. Bonds4

About 1-ethyl-3-[(3,3,3-trifluoro-2-hydroxypropyl)amino]pyrazin-2-one

1-ethyl-3-[(3,3,3-trifluoro-2-hydroxypropyl)amino]pyrazin-2-one (PubChem CID 103907564) has the molecular formula C9H12F3N3O2 and a molecular weight of 251.21 g/mol. Its IUPAC name is 1-ethyl-3-[(3,3,3-trifluoro-2-hydroxypropyl)amino]pyrazin-2-one.

Molecular Properties

Compound Name1-ethyl-3-[(3,3,3-trifluoro-2-hydroxypropyl)amino]pyrazin-2-one
PubChem CID103907564
Molecular FormulaC9H12F3N3O2
Molecular Weight251.21 g/mol
Exact Mass251.09
IUPAC Name1-ethyl-3-[(3,3,3-trifluoro-2-hydroxypropyl)amino]pyrazin-2-one
SMILESCCn1ccnc(NCC(O)C(F)(F)F)c1=O
InChIInChI=1S/C9H12F3N3O2/c1-2-15-4-3-13-7(8(15)17)14-5-6(16)9(10,11)12/h3-4,6,16H,2,5H2,1H3,(H,13,14)
InChIKeyQEGRZUXEHJHFCB-UHFFFAOYSA-N
XLogP0.60
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.21
LogP ≤ 50.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[(3,3,3-trifluoro-2-hydroxypropyl)amino]pyrazin-2-one?
The IUPAC name of 1-ethyl-3-[(3,3,3-trifluoro-2-hydroxypropyl)amino]pyrazin-2-one (CID 103907564) is 1-ethyl-3-[(3,3,3-trifluoro-2-hydroxypropyl)amino]pyrazin-2-one.
What is the SMILES notation for 1-ethyl-3-[(3,3,3-trifluoro-2-hydroxypropyl)amino]pyrazin-2-one?
The canonical SMILES for 1-ethyl-3-[(3,3,3-trifluoro-2-hydroxypropyl)amino]pyrazin-2-one is CCn1ccnc(NCC(O)C(F)(F)F)c1=O.
What is the InChIKey of 1-ethyl-3-[(3,3,3-trifluoro-2-hydroxypropyl)amino]pyrazin-2-one?
The InChIKey is QEGRZUXEHJHFCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12F3N3O2/c1-2-15-4-3-13-7(8(15)17)14-5-6(16)9(10,11)12/h3-4,6,16H,2,5H2,1H3,(H,13,14).
What are the key properties of 1-ethyl-3-[(3,3,3-trifluoro-2-hydroxypropyl)amino]pyrazin-2-one?
1-ethyl-3-[(3,3,3-trifluoro-2-hydroxypropyl)amino]pyrazin-2-one has a molecular weight of 251.21 g/mol, XLogP of 0.60, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[(3,3,3-trifluoro-2-hydroxypropyl)amino]pyrazin-2-one is sourced from PubChem (CID 103907564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).