2,4-dimethyl-5-[3-(trifluoromethyl)phenyl]-1H-pyrazol-3-one

C24H22F6N4O2 — CID 118541943

IUPAC2,4-dimethyl-5-[3-(trifluoromethyl)phenyl]-1H-pyrazol-3-one
SMILESCc1c(-c2cccc(C(F)(F)F)c2)[nH]n(C)c1=O.Cc1c(-c2cccc(C(F)(F)F)c2)[nH]n(C)c1=O
InChIInChI=1S/2C12H11F3N2O/c2*1-7-10(16-17(2)11(7)18)8-4-3-5-9(6-8)12(13,14)15/h2*3-6,16H,1-2H3
InChIKeyFHUIQFGGSJPAJF-UHFFFAOYSA-N
MW512.45 g/mol
LogP5.42
Rot. Bonds2

About 2,4-dimethyl-5-[3-(trifluoromethyl)phenyl]-1H-pyrazol-3-one

2,4-dimethyl-5-[3-(trifluoromethyl)phenyl]-1H-pyrazol-3-one (PubChem CID 118541943) has the molecular formula C24H22F6N4O2 and a molecular weight of 512.45 g/mol. Its IUPAC name is 2,4-dimethyl-5-[3-(trifluoromethyl)phenyl]-1H-pyrazol-3-one.

Molecular Properties

Compound Name2,4-dimethyl-5-[3-(trifluoromethyl)phenyl]-1H-pyrazol-3-one
PubChem CID118541943
Molecular FormulaC24H22F6N4O2
Molecular Weight512.45 g/mol
Exact Mass512.16
IUPAC Name2,4-dimethyl-5-[3-(trifluoromethyl)phenyl]-1H-pyrazol-3-one
SMILESCc1c(-c2cccc(C(F)(F)F)c2)[nH]n(C)c1=O.Cc1c(-c2cccc(C(F)(F)F)c2)[nH]n(C)c1=O
InChIInChI=1S/2C12H11F3N2O/c2*1-7-10(16-17(2)11(7)18)8-4-3-5-9(6-8)12(13,14)15/h2*3-6,16H,1-2H3
InChIKeyFHUIQFGGSJPAJF-UHFFFAOYSA-N
XLogP5.42
TPSA75.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.45
LogP ≤ 55.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2,4-dimethyl-5-[3-(trifluoromethyl)phenyl]-1H-pyrazol-3-one?
The IUPAC name of 2,4-dimethyl-5-[3-(trifluoromethyl)phenyl]-1H-pyrazol-3-one (CID 118541943) is 2,4-dimethyl-5-[3-(trifluoromethyl)phenyl]-1H-pyrazol-3-one.
What is the SMILES notation for 2,4-dimethyl-5-[3-(trifluoromethyl)phenyl]-1H-pyrazol-3-one?
The canonical SMILES for 2,4-dimethyl-5-[3-(trifluoromethyl)phenyl]-1H-pyrazol-3-one is Cc1c(-c2cccc(C(F)(F)F)c2)[nH]n(C)c1=O.Cc1c(-c2cccc(C(F)(F)F)c2)[nH]n(C)c1=O.
What is the InChIKey of 2,4-dimethyl-5-[3-(trifluoromethyl)phenyl]-1H-pyrazol-3-one?
The InChIKey is FHUIQFGGSJPAJF-UHFFFAOYSA-N. The full InChI is InChI=1S/2C12H11F3N2O/c2*1-7-10(16-17(2)11(7)18)8-4-3-5-9(6-8)12(13,14)15/h2*3-6,16H,1-2H3.
What are the key properties of 2,4-dimethyl-5-[3-(trifluoromethyl)phenyl]-1H-pyrazol-3-one?
2,4-dimethyl-5-[3-(trifluoromethyl)phenyl]-1H-pyrazol-3-one has a molecular weight of 512.45 g/mol, XLogP of 5.42, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dimethyl-5-[3-(trifluoromethyl)phenyl]-1H-pyrazol-3-one is sourced from PubChem (CID 118541943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).