5-phenyl-2-[3-(trifluoromethyl)phenyl]-1H-pyrazol-3-one

C16H11F3N2O — CID 890920

IUPAC5-phenyl-2-[3-(trifluoromethyl)phenyl]-1H-pyrazol-3-one
SMILESO=c1cc(-c2ccccc2)[nH]n1-c1cccc(C(F)(F)F)c1
InChIInChI=1S/C16H11F3N2O/c17-16(18,19)12-7-4-8-13(9-12)21-15(22)10-14(20-21)11-5-2-1-3-6-11/h1-10,20H
InChIKeyFKJVRXKEYBBHHR-UHFFFAOYSA-N
MW304.27 g/mol
LogP3.85
Rot. Bonds2

About 5-phenyl-2-[3-(trifluoromethyl)phenyl]-1H-pyrazol-3-one

5-phenyl-2-[3-(trifluoromethyl)phenyl]-1H-pyrazol-3-one (PubChem CID 890920) has the molecular formula C16H11F3N2O and a molecular weight of 304.27 g/mol. Its IUPAC name is 5-phenyl-2-[3-(trifluoromethyl)phenyl]-1H-pyrazol-3-one.

Molecular Properties

Compound Name5-phenyl-2-[3-(trifluoromethyl)phenyl]-1H-pyrazol-3-one
PubChem CID890920
Molecular FormulaC16H11F3N2O
Molecular Weight304.27 g/mol
Exact Mass304.08
IUPAC Name5-phenyl-2-[3-(trifluoromethyl)phenyl]-1H-pyrazol-3-one
SMILESO=c1cc(-c2ccccc2)[nH]n1-c1cccc(C(F)(F)F)c1
InChIInChI=1S/C16H11F3N2O/c17-16(18,19)12-7-4-8-13(9-12)21-15(22)10-14(20-21)11-5-2-1-3-6-11/h1-10,20H
InChIKeyFKJVRXKEYBBHHR-UHFFFAOYSA-N
XLogP3.85
TPSA37.79 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.27
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-phenyl-2-[3-(trifluoromethyl)phenyl]-1H-pyrazol-3-one?
The IUPAC name of 5-phenyl-2-[3-(trifluoromethyl)phenyl]-1H-pyrazol-3-one (CID 890920) is 5-phenyl-2-[3-(trifluoromethyl)phenyl]-1H-pyrazol-3-one.
What is the SMILES notation for 5-phenyl-2-[3-(trifluoromethyl)phenyl]-1H-pyrazol-3-one?
The canonical SMILES for 5-phenyl-2-[3-(trifluoromethyl)phenyl]-1H-pyrazol-3-one is O=c1cc(-c2ccccc2)[nH]n1-c1cccc(C(F)(F)F)c1.
What is the InChIKey of 5-phenyl-2-[3-(trifluoromethyl)phenyl]-1H-pyrazol-3-one?
The InChIKey is FKJVRXKEYBBHHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11F3N2O/c17-16(18,19)12-7-4-8-13(9-12)21-15(22)10-14(20-21)11-5-2-1-3-6-11/h1-10,20H.
What are the key properties of 5-phenyl-2-[3-(trifluoromethyl)phenyl]-1H-pyrazol-3-one?
5-phenyl-2-[3-(trifluoromethyl)phenyl]-1H-pyrazol-3-one has a molecular weight of 304.27 g/mol, XLogP of 3.85, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-phenyl-2-[3-(trifluoromethyl)phenyl]-1H-pyrazol-3-one is sourced from PubChem (CID 890920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).