2-(3-phenoxypropyl)-5-(trifluoromethyl)-1H-pyrazol-3-one

C13H13F3N2O2 — CID 66023368

IUPAC2-(3-phenoxypropyl)-5-(trifluoromethyl)-1H-pyrazol-3-one
SMILESO=c1cc(C(F)(F)F)[nH]n1CCCOc1ccccc1
InChIInChI=1S/C13H13F3N2O2/c14-13(15,16)11-9-12(19)18(17-11)7-4-8-20-10-5-2-1-3-6-10/h1-3,5-6,9,17H,4,7-8H2
InChIKeyZKKZOTKGOBTHIS-UHFFFAOYSA-N
MW286.25 g/mol
LogP2.66
Rot. Bonds5

About 2-(3-phenoxypropyl)-5-(trifluoromethyl)-1H-pyrazol-3-one

2-(3-phenoxypropyl)-5-(trifluoromethyl)-1H-pyrazol-3-one (PubChem CID 66023368) has the molecular formula C13H13F3N2O2 and a molecular weight of 286.25 g/mol. Its IUPAC name is 2-(3-phenoxypropyl)-5-(trifluoromethyl)-1H-pyrazol-3-one.

Molecular Properties

Compound Name2-(3-phenoxypropyl)-5-(trifluoromethyl)-1H-pyrazol-3-one
PubChem CID66023368
Molecular FormulaC13H13F3N2O2
Molecular Weight286.25 g/mol
Exact Mass286.09
IUPAC Name2-(3-phenoxypropyl)-5-(trifluoromethyl)-1H-pyrazol-3-one
SMILESO=c1cc(C(F)(F)F)[nH]n1CCCOc1ccccc1
InChIInChI=1S/C13H13F3N2O2/c14-13(15,16)11-9-12(19)18(17-11)7-4-8-20-10-5-2-1-3-6-10/h1-3,5-6,9,17H,4,7-8H2
InChIKeyZKKZOTKGOBTHIS-UHFFFAOYSA-N
XLogP2.66
TPSA47.02 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.25
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 2-(3-phenoxypropyl)-5-(trifluoromethyl)-1H-pyrazol-3-one?
The IUPAC name of 2-(3-phenoxypropyl)-5-(trifluoromethyl)-1H-pyrazol-3-one (CID 66023368) is 2-(3-phenoxypropyl)-5-(trifluoromethyl)-1H-pyrazol-3-one.
What is the SMILES notation for 2-(3-phenoxypropyl)-5-(trifluoromethyl)-1H-pyrazol-3-one?
The canonical SMILES for 2-(3-phenoxypropyl)-5-(trifluoromethyl)-1H-pyrazol-3-one is O=c1cc(C(F)(F)F)[nH]n1CCCOc1ccccc1.
What is the InChIKey of 2-(3-phenoxypropyl)-5-(trifluoromethyl)-1H-pyrazol-3-one?
The InChIKey is ZKKZOTKGOBTHIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F3N2O2/c14-13(15,16)11-9-12(19)18(17-11)7-4-8-20-10-5-2-1-3-6-10/h1-3,5-6,9,17H,4,7-8H2.
What are the key properties of 2-(3-phenoxypropyl)-5-(trifluoromethyl)-1H-pyrazol-3-one?
2-(3-phenoxypropyl)-5-(trifluoromethyl)-1H-pyrazol-3-one has a molecular weight of 286.25 g/mol, XLogP of 2.66, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-phenoxypropyl)-5-(trifluoromethyl)-1H-pyrazol-3-one is sourced from PubChem (CID 66023368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).