5-propyl-2-[3-(trifluoromethyl)phenyl]-4H-pyrazol-3-one

C13H13F3N2O — CID 14231228

IUPAC5-propyl-2-[3-(trifluoromethyl)phenyl]-4H-pyrazol-3-one
SMILESCCCC1=NN(c2cccc(C(F)(F)F)c2)C(=O)C1
InChIInChI=1S/C13H13F3N2O/c1-2-4-10-8-12(19)18(17-10)11-6-3-5-9(7-11)13(14,15)16/h3,5-7H,2,4,8H2,1H3
InChIKeyRIAHUHJVXHEKDQ-UHFFFAOYSA-N
MW270.25 g/mol
LogP3.60
Rot. Bonds3

About 5-propyl-2-[3-(trifluoromethyl)phenyl]-4H-pyrazol-3-one

5-propyl-2-[3-(trifluoromethyl)phenyl]-4H-pyrazol-3-one (PubChem CID 14231228) has the molecular formula C13H13F3N2O and a molecular weight of 270.25 g/mol. Its IUPAC name is 5-propyl-2-[3-(trifluoromethyl)phenyl]-4H-pyrazol-3-one.

Molecular Properties

Compound Name5-propyl-2-[3-(trifluoromethyl)phenyl]-4H-pyrazol-3-one
PubChem CID14231228
Molecular FormulaC13H13F3N2O
Molecular Weight270.25 g/mol
Exact Mass270.10
IUPAC Name5-propyl-2-[3-(trifluoromethyl)phenyl]-4H-pyrazol-3-one
SMILESCCCC1=NN(c2cccc(C(F)(F)F)c2)C(=O)C1
InChIInChI=1S/C13H13F3N2O/c1-2-4-10-8-12(19)18(17-10)11-6-3-5-9(7-11)13(14,15)16/h3,5-7H,2,4,8H2,1H3
InChIKeyRIAHUHJVXHEKDQ-UHFFFAOYSA-N
XLogP3.60
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.25
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-propyl-2-[3-(trifluoromethyl)phenyl]-4H-pyrazol-3-one?
The IUPAC name of 5-propyl-2-[3-(trifluoromethyl)phenyl]-4H-pyrazol-3-one (CID 14231228) is 5-propyl-2-[3-(trifluoromethyl)phenyl]-4H-pyrazol-3-one.
What is the SMILES notation for 5-propyl-2-[3-(trifluoromethyl)phenyl]-4H-pyrazol-3-one?
The canonical SMILES for 5-propyl-2-[3-(trifluoromethyl)phenyl]-4H-pyrazol-3-one is CCCC1=NN(c2cccc(C(F)(F)F)c2)C(=O)C1.
What is the InChIKey of 5-propyl-2-[3-(trifluoromethyl)phenyl]-4H-pyrazol-3-one?
The InChIKey is RIAHUHJVXHEKDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F3N2O/c1-2-4-10-8-12(19)18(17-10)11-6-3-5-9(7-11)13(14,15)16/h3,5-7H,2,4,8H2,1H3.
What are the key properties of 5-propyl-2-[3-(trifluoromethyl)phenyl]-4H-pyrazol-3-one?
5-propyl-2-[3-(trifluoromethyl)phenyl]-4H-pyrazol-3-one has a molecular weight of 270.25 g/mol, XLogP of 3.60, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-propyl-2-[3-(trifluoromethyl)phenyl]-4H-pyrazol-3-one is sourced from PubChem (CID 14231228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).