5-(1-methoxyethyl)-2-[2-(trifluoromethyl)-4-pyridinyl]-4H-pyrazol-3-one

C12H12F3N3O2 — CID 167946676

IUPAC5-(1-methoxyethyl)-2-[2-(trifluoromethyl)-4-pyridinyl]-4H-pyrazol-3-one
SMILESCOC(C)C1=NN(c2ccnc(C(F)(F)F)c2)C(=O)C1
InChIInChI=1S/C12H12F3N3O2/c1-7(20-2)9-6-11(19)18(17-9)8-3-4-16-10(5-8)12(13,14)15/h3-5,7H,6H2,1-2H3
InChIKeyCJRRJUUEZVLTMD-UHFFFAOYSA-N
MW287.24 g/mol
LogP2.23
Rot. Bonds3

About 5-(1-methoxyethyl)-2-[2-(trifluoromethyl)-4-pyridinyl]-4H-pyrazol-3-one

5-(1-methoxyethyl)-2-[2-(trifluoromethyl)-4-pyridinyl]-4H-pyrazol-3-one (PubChem CID 167946676) has the molecular formula C12H12F3N3O2 and a molecular weight of 287.24 g/mol. Its IUPAC name is 5-(1-methoxyethyl)-2-[2-(trifluoromethyl)-4-pyridinyl]-4H-pyrazol-3-one.

Molecular Properties

Compound Name5-(1-methoxyethyl)-2-[2-(trifluoromethyl)-4-pyridinyl]-4H-pyrazol-3-one
PubChem CID167946676
Molecular FormulaC12H12F3N3O2
Molecular Weight287.24 g/mol
Exact Mass287.09
IUPAC Name5-(1-methoxyethyl)-2-[2-(trifluoromethyl)-4-pyridinyl]-4H-pyrazol-3-one
SMILESCOC(C)C1=NN(c2ccnc(C(F)(F)F)c2)C(=O)C1
InChIInChI=1S/C12H12F3N3O2/c1-7(20-2)9-6-11(19)18(17-9)8-3-4-16-10(5-8)12(13,14)15/h3-5,7H,6H2,1-2H3
InChIKeyCJRRJUUEZVLTMD-UHFFFAOYSA-N
XLogP2.23
TPSA54.79 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.24
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(1-methoxyethyl)-2-[2-(trifluoromethyl)-4-pyridinyl]-4H-pyrazol-3-one?
The IUPAC name of 5-(1-methoxyethyl)-2-[2-(trifluoromethyl)-4-pyridinyl]-4H-pyrazol-3-one (CID 167946676) is 5-(1-methoxyethyl)-2-[2-(trifluoromethyl)-4-pyridinyl]-4H-pyrazol-3-one.
What is the SMILES notation for 5-(1-methoxyethyl)-2-[2-(trifluoromethyl)-4-pyridinyl]-4H-pyrazol-3-one?
The canonical SMILES for 5-(1-methoxyethyl)-2-[2-(trifluoromethyl)-4-pyridinyl]-4H-pyrazol-3-one is COC(C)C1=NN(c2ccnc(C(F)(F)F)c2)C(=O)C1.
What is the InChIKey of 5-(1-methoxyethyl)-2-[2-(trifluoromethyl)-4-pyridinyl]-4H-pyrazol-3-one?
The InChIKey is CJRRJUUEZVLTMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F3N3O2/c1-7(20-2)9-6-11(19)18(17-9)8-3-4-16-10(5-8)12(13,14)15/h3-5,7H,6H2,1-2H3.
What are the key properties of 5-(1-methoxyethyl)-2-[2-(trifluoromethyl)-4-pyridinyl]-4H-pyrazol-3-one?
5-(1-methoxyethyl)-2-[2-(trifluoromethyl)-4-pyridinyl]-4H-pyrazol-3-one has a molecular weight of 287.24 g/mol, XLogP of 2.23, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-methoxyethyl)-2-[2-(trifluoromethyl)-4-pyridinyl]-4H-pyrazol-3-one is sourced from PubChem (CID 167946676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).