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

C14H13F3N2O — CID 91201028

IUPAC5-cyclobutyl-2-[2-(trifluoromethyl)phenyl]-1H-pyrazol-3-one
SMILESO=c1cc(C2CCC2)[nH]n1-c1ccccc1C(F)(F)F
InChIInChI=1S/C14H13F3N2O/c15-14(16,17)10-6-1-2-7-12(10)19-13(20)8-11(18-19)9-4-3-5-9/h1-2,6-9,18H,3-5H2
InChIKeyXCHVCUGMFXEUGP-UHFFFAOYSA-N
MW282.26 g/mol
LogP3.45
Rot. Bonds2

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

5-cyclobutyl-2-[2-(trifluoromethyl)phenyl]-1H-pyrazol-3-one (PubChem CID 91201028) has the molecular formula C14H13F3N2O and a molecular weight of 282.26 g/mol. Its IUPAC name is 5-cyclobutyl-2-[2-(trifluoromethyl)phenyl]-1H-pyrazol-3-one.

Molecular Properties

Compound Name5-cyclobutyl-2-[2-(trifluoromethyl)phenyl]-1H-pyrazol-3-one
PubChem CID91201028
Molecular FormulaC14H13F3N2O
Molecular Weight282.26 g/mol
Exact Mass282.10
IUPAC Name5-cyclobutyl-2-[2-(trifluoromethyl)phenyl]-1H-pyrazol-3-one
SMILESO=c1cc(C2CCC2)[nH]n1-c1ccccc1C(F)(F)F
InChIInChI=1S/C14H13F3N2O/c15-14(16,17)10-6-1-2-7-12(10)19-13(20)8-11(18-19)9-4-3-5-9/h1-2,6-9,18H,3-5H2
InChIKeyXCHVCUGMFXEUGP-UHFFFAOYSA-N
XLogP3.45
TPSA37.79 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.26
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-cyclobutyl-2-[2-(trifluoromethyl)phenyl]-1H-pyrazol-3-one?
The IUPAC name of 5-cyclobutyl-2-[2-(trifluoromethyl)phenyl]-1H-pyrazol-3-one (CID 91201028) is 5-cyclobutyl-2-[2-(trifluoromethyl)phenyl]-1H-pyrazol-3-one.
What is the SMILES notation for 5-cyclobutyl-2-[2-(trifluoromethyl)phenyl]-1H-pyrazol-3-one?
The canonical SMILES for 5-cyclobutyl-2-[2-(trifluoromethyl)phenyl]-1H-pyrazol-3-one is O=c1cc(C2CCC2)[nH]n1-c1ccccc1C(F)(F)F.
What is the InChIKey of 5-cyclobutyl-2-[2-(trifluoromethyl)phenyl]-1H-pyrazol-3-one?
The InChIKey is XCHVCUGMFXEUGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13F3N2O/c15-14(16,17)10-6-1-2-7-12(10)19-13(20)8-11(18-19)9-4-3-5-9/h1-2,6-9,18H,3-5H2.
What are the key properties of 5-cyclobutyl-2-[2-(trifluoromethyl)phenyl]-1H-pyrazol-3-one?
5-cyclobutyl-2-[2-(trifluoromethyl)phenyl]-1H-pyrazol-3-one has a molecular weight of 282.26 g/mol, XLogP of 3.45, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclobutyl-2-[2-(trifluoromethyl)phenyl]-1H-pyrazol-3-one is sourced from PubChem (CID 91201028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).